Update: 2023.06.12-20.27

➕ Added Projects

Projects that were recently added to this best-of list.

• Deep Graph Library (DGL) (🥇37 · ⭐ 12K · ➕) - Python package built to ease deep learning on graph,.. Apache-2
• DeepChem (🥇36 · ⭐ 4.4K · ➕) - Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry,.. MIT
• RDKit (🥇30 · ⭐ 2.1K · ➕) - BSD-3
• DeePMD-kit (🥇28 · ⭐ 1.1K · ➕) - A deep learning package for many-body potential.. ❗️LGPL-3.0
• Matminer (🥇27 · ⭐ 390 · ➕) - Data mining for materials science. ❗Unlicensed
• SchNetPack (🥇25 · ⭐ 600 · ➕) - SchNetPack - Deep Neural Networks for Atomistic Systems. ❗Unlicensed
• DScribe (🥇25 · ⭐ 320 · ➕) - DScribe is a python package for creating machine learning.. Apache-2
• QUIP (🥈25 · ⭐ 290 · ➕) - libAtoms/QUIP molecular dynamics framework:.. ❗Unlicensed
• paper-qa (🥇24 · ⭐ 2.6K · 🐣) - LLM Chain for answering questions from documents with citations. Apache-2
• e3nn (🥇23 · ⭐ 680 · ➕) - A modular framework for neural networks with Euclidean symmetry. ❗Unlicensed
• dgl-lifesci (🥇23 · ⭐ 580 · ➕) - Python package for graph neural networks in chemistry and.. Apache-2
• MEGNet (🥇22 · ⭐ 450 · ➕) - Graph Networks as a Universal Machine Learning Framework for.. BSD-3
• DP-GEN (🥇22 · ⭐ 220 · ➕) - The deep potential generator to generate a deep-learning.. ❗️LGPL-3.0
• dpdata (🥇22 · ⭐ 130 · ➕) - Manipulating multiple atomic simulation data formats, including.. ❗️LGPL-3.0
• kgcnn (🥈22 · ⭐ 75 · ➕) - Graph convolution with tf.keras. MIT
• NVIDIA Deep Learning Examples for Tensor Cores (🥇21 · ⭐ 11K · ➕) - State-of-the-Art Deep Learning scripts organized by.. ❗Unlicensed
• TorchANI (🥇21 · ⭐ 390 · ➕) - Accurate Neural Network Potential on PyTorch. MIT
• MAML (🥈21 · ⭐ 240 · ➕) - Python for Materials Machine Learning, Materials Descriptors, Machine.. BSD-3
• NequIP (🥇20 · ⭐ 390 · ➕) - NequIP is a code for building E(3)-equivariant interatomic potentials. MIT
• JARVIS-Tools (🥈20 · ⭐ 220 · ➕) - JARVIS-Tools: an open-source software package for.. ❗Unlicensed
• ocp (🥈19 · ⭐ 410 · ➕) - ocp is the Open Catalyst Projects library of state-of-the-art machine.. MIT
• exmol (🥇19 · ⭐ 240 · ➕) - Explainer for black box models that predict molecule properties. MIT
• FitSNAP (🥈19 · ⭐ 100 · ➕) - Software for generating SNAP machine-learning interatomic.. ❗️GPL-2.0
• FLARE (🥈18 · ⭐ 220 · ➕) - An open-source Python package for creating fast and accurate interatomic.. MIT
• e3nn-jax (🥈18 · ⭐ 110 · ➕) - jax library for E3 Equivariant Neural Networks. Apache-2
• MatGL (Materials Graph Library) (🥈18 · ⭐ 70 · ➕) - Graph deep learning library for materials. BSD-3
• Scikit-Matter (🥈18 · ⭐ 58 · ➕) - BSD-3 scikit-learn
• MALA (🥇18 · ⭐ 33 · ➕) - Materials Learning Algorithms. A framework for machine learning materials.. BSD-3
• M3GNet (🥈17 · ⭐ 160 · ➕) - Materials graph network with 3-body interactions featuring a DFT.. BSD-3
• XenonPy (🥈17 · ⭐ 110 · ➕) - XenonPy is a Python Software for Materials Informatics. BSD-3
• Chemiscope (🥇17 · ⭐ 86 · ➕) - BSD-3
• MAST-ML (🥈17 · ⭐ 82 · ➕) - MAterials Simulation Toolkit for Machine Learning (MAST-ML). MIT
• DADApy (🥇17 · ⭐ 63 · ➕) - Distance-based Analysis of DAta-manifolds in python. Apache-2
• Uni-Fold (🥇16 · ⭐ 260 · ➕) - An open-source platform for developing protein models beyond.. Apache-2
• QML (🥉16 · ⭐ 180 · 💀) - QML: Quantum Machine Learning. MIT
• ALIGNN (🥈16 · ⭐ 130 · ➕) - Atomistic Line Graph Neural Network. ❗Unlicensed
• sGDML (🥈16 · ⭐ 110 · ➕) - sGDML - Reference implementation of the Symmetric Gradient Domain.. MIT
• CatLearn (🥇16 · ⭐ 86 · ➕) - ❗️GPL-3.0
• benchmarking-gnns (🥈15 · ⭐ 2.2K · 💀) - Repository for benchmarking graph neural networks. MIT
• Uni-Mol (🥈15 · ⭐ 340 · ➕) - Official Repository for the Uni-Mol Series Methods. MIT
• MoLeR (🥇15 · ⭐ 180 · ➕) - Implementation of MoLeR: a generative model of molecular graphs which.. MIT
• Librascal (🥇15 · ⭐ 68 · ➕) - A scalable and versatile library to generate representations.. ❗️LGPL-2.1
• SpheriCart (🥇15 · ⭐ 34 · 🐣) - Multi-language library for the calculation of spherical.. Apache-2
• KLIFF (🥈15 · ⭐ 26 · ➕) - KIM-based Learning-Integrated Fitting Framework (KLIFF). ❗️LGPL-2.1
• CCS_fit (🥈15 · ⭐ 5 · ➕) - Curvature Constrained Splines. ❗️GPL-3.0
• n2p2 (🥈14 · ⭐ 180 · 💤) - n2p2 - A Neural Network Potential Package. ❗️GPL-3.0
• DeepH-pack (🥇14 · ⭐ 110 · ➕) - Deep neural networks for density functional theory Hamiltonian. MIT
• gpax (🥈14 · ⭐ 81 · ➕) - Structured Gaussian Processes and Deep Kernel Learning. MIT
• JARVIS-Leaderboard (🥇14 · ⭐ 19 · ➕) - This project provides benchmark-performances for.. ❗Unlicensed
• SISSO (🥈13 · ⭐ 160 · ➕) - A data-driven method combining symbolic regression and.. Apache-2
• MACE (🥈13 · ⭐ 160 · ➕) - MACE - Fast and accurate machine learning interatomic potentials.. ❗Unlicensed
• Automatminer (🥉13 · ⭐ 120 · 💀) - An automatic engine for predicting materials properties. ❗Unlicensed
• PyXtalFF (🥈13 · ⭐ 68 · ➕) - Machine Learning Interatomic Potential Predictions. ❗Unlicensed
• Ultra-Fast Force Fields (UF3) (🥈13 · ⭐ 28 · 💤) - UF3: a python library for generating ultra-fast.. Apache-2
• Equistore (🥉13 · ⭐ 23 · ➕) - Storage format for equivariant atomistic machine learning. BSD-3
• aviary (🥇13 · ⭐ 23 · ➕) - The Wren sits on its Roost in the Aviary. MIT
• Polynomials4ML.jl (🥈13 · ⭐ 3 · ➕) - Polynomials for ML: fast evaluation, batching,.. MIT
• Crystal Graph Convolutional Neural Networks (CGCNN) (🥈12 · ⭐ 470 · 💀) - Crystal graph convolutional neural networks for.. MIT
• DMFF (🥈12 · ⭐ 97 · ➕) - DMFF (Differentiable Molecular Force Field) is a Jax-based python.. ❗️LGPL-3.0
• SchNetPack G-SchNet (🥈12 · ⭐ 18 · ➕) - G-SchNet extension for SchNetPack. MIT
• Compositionally-Restricted Attention-Based Network (CrabNet) (🥈12 · ⭐ 10 · ➕) - Predict materials properties using only the.. MIT
• OpenChem (🥉11 · ⭐ 530 · 💀) - OpenChem: Deep Learning toolkit for Computational Chemistry and Drug.. MIT
• Deep Learning for Molecules and Materials Book (🥇11 · ⭐ 500 · ➕) - ❗Unlicensed
• ReLeaSE (🥇11 · ⭐ 300 · 💀) - Deep Reinforcement Learning for de-novo Drug Design. MIT
• DeepLearningLifeSciences (🥇11 · ⭐ 290 · 💀) - Example code from the book Deep Learning for the Life.. MIT
• ANI-1 (🥈11 · ⭐ 200 · 💀) - ANI-1 neural net potential with python interface (ASE). MIT
• gptchem (🥈11 · ⭐ 150 · 🐣) - Use GPT-3 to solve chemistry problems. MIT
• MolSkill (🥈11 · ⭐ 73 · 🐣) - Learning chemical intuition from humans in the loop... MIT
• Neural fingerprint (nfp) (🥈11 · ⭐ 52 · 💤) - Keras layers for end-to-end learning with rdkit and.. ❗Unlicensed
• AMPtorch (🥉11 · ⭐ 50 · ➕) - AMPtorch: Atomistic Machine Learning Package (AMP) - PyTorch. ❗️GPL-3.0
• SIMPLE-NN (🥈11 · ⭐ 41 · 💀) - SIMPLE-NN(SNU Interatomic Machine-learning PotentiaL packagE.. ❗️GPL-3.0
• synspace (🥈11 · ⭐ 25 · 🐣) - Synthesis generative model. MIT
• ACE1Pack.jl (🥈11 · ⭐ 9 · ➕) - Provides convenience functionality for the usage of ACE1.jl,.. MIT
• GDC (🥈10 · ⭐ 210 · ➕) - Graph Diffusion Convolution, as proposed in Diffusion Improves Graph.. MIT
• Neural Force Field (🥈10 · ⭐ 170 · ➕) - Neural Network Force Field based on PyTorch. MIT
• ASAP (🥈10 · ⭐ 100 · 💀) - ASAP is a package that can quickly analyze and visualize datasets of.. MIT
• nlcc (🥉10 · ⭐ 41 · ➕) - Natural language computational chemistry command line.. ❗Unlicensed
• Pacemaker (🥈10 · ⭐ 36 · ➕) - Python package for fitting ACE potentials. ❗Unlicensed
• jarvis-tools-notebooks (🥈10 · ⭐ 36 · ➕) - A Google-Colab Notebook Collection for Materials.. ❗Unlicensed
• flare++ (🥉10 · ⭐ 33 · 💀) - A many-body extension of the FLARE code. MIT
• cmlkit (🥈10 · ⭐ 29 · 💀) - tools for machine learning in condensed matter physics and quantum.. MIT
• NeuralXC (🥈10 · ⭐ 28 · 💀) - Implementation of a machine learned density functional. BSD-3
• OpenKIM (🥈10 · ⭐ 28 · 💀) - The Open Knowledgebase of Interatomic Models (OpenKIM) aims.. ❗️LGPL-2.1
• Finetuna (🥇10 · ⭐ 23 · ➕) - Active Learning for Machine Learning Potentials. MIT
• iam-notebooks (🥈10 · ⭐ 16 · ➕) - Jupyter notebooks for the lectures of the Introduction to.. Apache-2
• Rascaline (🥈10 · ⭐ 11 · ➕) - Computing representations for atomistic machine learning. BSD-3
• NNsforMD (🥈10 · ⭐ 9 · 💤) - Neural network class for molecular dynamics to predict potential.. MIT
• molecularGNN_smiles (🥈9 · ⭐ 240 · 💀) - The code of a graph neural network (GNN) for.. Apache-2
• Allegro (🥉9 · ⭐ 190 · ➕) - Allegro is an open-source code for building highly scalable and.. MIT
• SchNet (🥉9 · ⭐ 170 · 💀) - SchNet - a deep learning architecture for quantum chemistry. MIT
• QDF for molecule (🥇9 · ⭐ 160 · 💀) - Quantum deep field: data-driven wave function, electron.. MIT
• DeePKS-kit (🥈9 · ⭐ 92 · ➕) - a package for developing machine learning-based chemically.. ❗️LGPL-3.0
• PiNN (🥉9 · ⭐ 89 · ➕) - A Python library for building atomic neural networks. BSD-3
• GATGNN: Global Attention Graph Neural Network (🥈9 · ⭐ 58 · 💤) - Pytorch Repository for our work: Graph convolutional.. MIT
• matsciml (🥈9 · ⭐ 43 · ➕) - Open MatSci ML Toolkit is a single framework for prototyping and.. MIT
• GAP (🥉9 · ⭐ 28 · ➕) - Gaussian Approximation Potential (GAP). ❗Unlicensed
• ACE1.jl (🥉9 · ⭐ 18 · ➕) - Atomic Cluster Expansion for Modelling Invariant Atomic.. ❗Unlicensed
• BenchML (🥉9 · ⭐ 13 · ➕) - ML benchmarking and pipeling framework. Apache-2
• bVAE-IM (🥈9 · ⭐ 3 · 🐣) - Implementation of Chemical Design with GPU-based Ising Machine. MIT
• ML4pXRDs (🥈9 · 🐣) - Contains code to train neural networks based on simulated powder XRDs.. MIT
• DimeNet (🥉8 · ⭐ 240 · ➕) - DimeNet and DimeNet++ models, as proposed in Directional.. ❗Unlicensed
• ANI-1 Dataset (🥈8 · ⭐ 87 · 💤) - A data set of 20 million calculated off-equilibrium.. MIT
• MoleculeNet Leaderboard (🥈8 · ⭐ 68 · 💀) - MIT
• ACE.jl (🥉8 · ⭐ 58 · ➕) - Parameterisation of Equivariant Properties of Particle.. ❗Unlicensed
• cG-SchNet (🥉8 · ⭐ 43 · ➕) - cG-SchNet - a conditional generative neural network for 3d molecular.. MIT
• Sketchmap (🥉8 · ⭐ 39 · ➕) - Suite of programs to perform non-linear dimensionality.. ❗️GPL-3.0
• SNAP (🥉8 · ⭐ 31 · 💀) - Repository for spectral neighbor analysis potential (SNAP) model.. BSD-3
• DeeperGATGNN (🥉8 · ⭐ 30 · ➕) - Scalable graph neural networks for materials property prediction. MIT
• So3krates (MLFF) (🥉8 · ⭐ 29 · ➕) - Build neural networks for machine learning force fields with.. MIT
• DeepErwin (🥇8 · ⭐ 27 · ➕) - DeepErwin is a python 3.8+ package that implements and.. ❗Unlicensed
• Atomistic Adversarial Attacks (🥉8 · ⭐ 24 · 💤) - Code for performing adversarial attacks on atomistic.. MIT
• UVVisML (🥉8 · ⭐ 10 · ➕) - Predict optical properties of molecules with machine.. MIT
• Equisolve (🥉8 · ⭐ 3 · ➕) - A package tasked with taking equistore objects and computing machine.. BSD-3
• SE(3)-Transformers (🥉7 · ⭐ 380 · 💀) - code for the SE3 Transformers paper:.. ❗Unlicensed
• RDKit Tutorials (🥈7 · ⭐ 180 · ➕) - Tutorials to learn how to work with the RDKit. ❗Unlicensed
• GemNet (🥉7 · ⭐ 140 · ➕) - GemNet model in PyTorch, as proposed in GemNet: Universal.. ❗Unlicensed
• G-SchNet (🥉7 · ⭐ 110 · ➕) - G-SchNet - a generative model for 3d molecular structures. MIT
• DTNN (🥉7 · ⭐ 77 · 💀) - Deep Tensor Neural Network. MIT
• AIMNet (🥉7 · ⭐ 75 · 💀) - Atoms In Molecules Neural Network Potential. MIT
• PhysNet (🥉7 · ⭐ 72 · 💀) - Code for training PhysNet models. MIT
• uncertainty_benchmarking (🥉7 · ⭐ 33 · 💀) - Various code/notebooks to benchmark different ways we.. ❗Unlicensed
• torchchem (🥉7 · ⭐ 32 · 💀) - An experimental repo for experimenting with PyTorch models. MIT
• ALF (🥉7 · ⭐ 15 · 🐣) - A framework for performing active learning for training.. ❗Unlicensed
• AdsorbML (🥉7 · ⭐ 14 · ➕) - MIT
• SA-GPR (🥉7 · ⭐ 14 · 💤) - Public repository for symmetry-adapted Gaussian Process.. ❗️LGPL-3.0
• Libnxc (🥈7 · ⭐ 12 · 💀) - A library for using machine-learned exchange-correlation.. MPL-2.0
• SALTED (🥈7 · ⭐ 9 · ➕) - Program for doing symmetry-adapted learning of three-dimensional.. ❗️GPL-3.0
• CGAT (🥉7 · ⭐ 9 · ➕) - Crystal graph attention neural networks for materials prediction. MIT
• ACEhamiltonians (🥈7 · ⭐ 5 · ➕) - Provides tools for constructing, fitting, and.. ❗Unlicensed
• ACEfit (🥉7 · ⭐ 2 · ➕) - MIT
• BestPractices (🥈6 · ⭐ 120 · 💀) - Things that you should (and should not) do in your Materials.. MIT
• Equiformer (🥉6 · ⭐ 90 · 🐣) - [ICLR23 Spotlight] Equiformer: Equivariant Graph Attention.. MIT
• ANI-1x Datasets (🥈6 · ⭐ 44 · 💀) - The ANI-1ccx and ANI-1x data sets, coupled-cluster and density.. MIT
• Applied AI for Materials (🥈6 · ⭐ 41 · 💀) - Course materials for Applied AI for Materials Science.. ❗Unlicensed
• COMP6 Benchmark dataset (🥈6 · ⭐ 34 · 💀) - COMP6 Benchmark dataset for ML potentials. MIT
• DeepDFT (🥉6 · ⭐ 32 · ➕) - Official implementation of DeepDFT model. MIT
• SIMPLE-NN v2 (🥉6 · ⭐ 19 · ➕) - ❗️GPL-3.0
• PACE (🥉6 · ⭐ 16 · ➕) - The pair_style ACE MLP implemented in LAMMPS, aka ML-PACE. ❗Unlicensed
• CBFV (🥈6 · ⭐ 11 · 💀) - Tool to quickly create a composition-based feature vector. ❗Unlicensed
• testing-framework (🥉6 · ⭐ 11 · 💀) - The purpose of this repository is to aid the testing.. ❗Unlicensed
• NICE (🥈6 · ⭐ 10 · ➕) - NICE (N-body Iteratively Contracted Equivariants) is a set of tools designed.. MIT
• fplib (🥈6 · ⭐ 7 · 💀) - a fingerprint library. MIT
• SOAPxx (🥈6 · ⭐ 7 · 💀) - A SOAP implementation. ❗️GPL-2.0
• COSMO Toolbox (🥉6 · ⭐ 6 · 💤) - Assorted libraries and utilities for atomistic.. ❗Unlicensed
• COSMO Software Cookbook (🥈6 · ⭐ 2 · 🐣) - The COSMO cookbook contains recipes for atomic-scale.. BSD-3
• pyLODE (🥈6 · ⭐ 2 · 💤) - Pythonic implementation of LOng Distance Equivariants. Apache-2
• Data Handling, DoE and Statistical Analysis for Material Chemists (🥈6 · 🐣) - Notebooks for workshops of DoE course, hosted by the.. ❗️GPL-3.0
• Per-Site CGCNN (🥉6 · 🐣) - Crystal graph convolutional neural networks for predicting.. MIT
• Per-site PAiNN (🥉6 · ➕) - Fork of PaiNN for PerovskiteOrderingGCNNs. MIT
• GEOM (🥉5 · ⭐ 120 · 💀) - GEOM: Energy-annotated molecular conformations. ❗Unlicensed
• JAXChem (🥉5 · ⭐ 74 · 💀) - JAXChem is a JAX-based deep learning library for complex and.. ❗Unlicensed
• AI4Science101 (🥉5 · ⭐ 63 · 💤) - AI for Science. ❗Unlicensed
• SchNOrb (🥉5 · ⭐ 49 · 💀) - Unifying machine learning and quantum chemistry with a deep neural.. MIT
• hippynn (🥉5 · ⭐ 39 · ➕) - python library for atomistic machine learning. ❗Unlicensed
• Machine Learning for Materials Hard and Soft (🥉5 · ⭐ 29 · 💤) - ESI-DCAFM-TACO-VDSP Summer School on Machine Learning.. ❗Unlicensed
• MACE-Jax (🥉5 · ⭐ 28 · 🐣) - Equivariant machine learning interatomic potentials in JAX. ❗Unlicensed
• milad (🥉5 · ⭐ 26 · ➕) - Moment Invariants Local Atomic Descriptor. ❗Unlicensed
• MACE-Layer (🥉5 · ⭐ 20 · ➕) - Higher order equivariant graph neural networks for 3D point clouds. MIT
• charge_transfer_nnp (🥉5 · ⭐ 20 · 💀) - Graph neural network potential with charge transfer. MIT
• SCFNN (🥉5 · ⭐ 13 · 💀) - Self-consistent determination of long-range electrostatics.. MIT
• rxngenerator (🥉5 · ⭐ 11 · 💤) - A generative model for molecular generation via multi-step.. MIT
• CatGym (🥉5 · ⭐ 9 · 💀) - Surface segregation using Deep Reinforcement Learning. ❗Unlicensed
• graphite (🥉5 · ⭐ 9 · ➕) - A repository for implementing graph network models based on.. ❗Unlicensed
• ACEHAL (🥉5 · ⭐ 7 · 🐣) - Hyperactive Learning (HAL) Python interface for.. ❗Unlicensed
• Alchemical learning (🥉5 · ⭐ 2 · ➕) - Code for the Modeling high-entropy transition metal.. BSD-3
• MolSLEPA (🥉5 · ⭐ 2 · 🐣) - Interpretable Fragment-based Molecule Design with Self-learning.. MIT
• COSMO tools (🥉5 · ⭐ 1 · 💤) - Scripts, jupyter nbs, and general helpful stuff from COSMO.. ❗Unlicensed
• Computational Autonomy for Materials Discovery (CAMD) (🥈5 · ⭐ 1 · 🐣) - Agent-based sequential learning software for.. Apache-2
• MAChINE (🥉5 · ⭐ 1 · 🐣) - Client-Server Web App to introduce usage of ML in materials science to.. MIT
• linear-regression-benchmarks (🥉5 · ⭐ 1 · 💀) - Data sets used for linear regression benchmarks. MIT
• MALADA (🥉5 · ➕) - MALA Data Acquisition: Helpful tools to build data for MALA. BSD-3
• atom_by_atom (🥉5 · 🐣) - Atom-by-atom design of metal oxide catalysts for the.. ❗Unlicensed
• ML-in-chemistry-101 (🥉4 · ⭐ 49 · 💀) - The course materials for Machine Learning in.. ❗Unlicensed
• DeepH-E3 (🥉4 · ⭐ 20 · 🐣) - General framework for E(3)-equivariant neural network.. MIT
• GLAMOUR (🥉4 · ⭐ 17 · ➕) - Graph Learning over Macromolecule Representations. ❗Unlicensed
• glp (🥉4 · ⭐ 10 · 🐣) - tools for graph-based machine-learning potentials in jax. MIT
• TensorPotential (🥉4 · ⭐ 5 · ➕) - TensorFlow based interface for ML potentials.. ❗Unlicensed
• PANNA (🥉4 · ⭐ 5 · 💀) - A package to train and validate all-to-all connected network.. ❗Unlicensed
• charge-density-models (🥉4 · ⭐ 2 · ➕) - Tools to build charge density models using ocpmodels. MIT
• magnetism-prediction (🥉4 · ⭐ 1 · ➕) - DFT-aided Machine Learning Search for Magnetism in.. Apache-2
• Wigner Kernels (🥉4 · 🐣) - Collection of programs to benchmark Wigner kernels. ❗Unlicensed
• CSNN (🥉4 · 💤) - Primary codebase of CSNN - Concentric Spherical Neural Network for 3D.. BSD-3
• Coarse-Graining-Auto-encoders (🥉3 · ⭐ 18 · 💀) - ❗Unlicensed
• Graph Transport Network (🥉3 · ⭐ 14 · ➕) - Graph transport network (GTN), as proposed in.. ❗Unlicensed
• ML-DFT (🥉3 · ⭐ 13 · 💀) - A package for density functional approximation using machine learning. MIT
• CSPML (crystal structure prediction with machine learning-based element substitution) (🥈3 · ⭐ 11 · 💤) - Original implementation of CSPML. ❗Unlicensed
• AGOX (🥈3 · ⭐ 10 · 💀) - AGOX is a package for global optimization of atomic system.. ❗Unlicensed
• FieldSchNet (🥉3 · ⭐ 9 · 💀) - ❗Unlicensed
• SPINNER (🥈3 · ⭐ 7 · 💀) - SPINNER (Structure Prediction of Inorganic crystals using.. ❗️GPL-3.0
• 3DSC Database (🥉3 · ⭐ 5 · ➕) - Repo for the paper publishing the superconductor.. ❗Unlicensed
• ACEatoms (🥉3 · ⭐ 2 · ➕) - Generic code for modelling atomic properties using ACE. ❗Unlicensed
• e3psi (🥉3 · ⭐ 2 · ➕) - Equivariant machine learning library for learning from electronic.. ❗️LGPL-3.0
• ACE Workflows (🥉3 · 🐣) - Workflow Examples for ACE Models. ❗Unlicensed
• JAX-MD (🥇3 · ➕) - ❗Unlicensed
• Magpie (🥉3 · ➕) - Materials Agnostic Platform for Informatics and Exploration (Magpie). MIT
• Visual Graph Datasets (🥉3 · ➕) - Datasets for the training of graph neural networks.. ❗Unlicensed
• MEGAN: Multi Explanation Graph Attention Student (🥉3 · ➕) - Minimal implementation of graph attention student.. ❗Unlicensed
• MLatom (🥉3 · ➕) - ❗️Custom
• xDeepH (🥉2 · ⭐ 15 · 🐣) - Extended DeepH (xDeepH) method for magnetic materials. MIT
• SingleNN (🥉2 · ⭐ 5 · 💀) - An efficient package for training and executing neural-.. ❗Unlicensed
• PiNN Lab (🥉2 · ⭐ 2 · ➕) - ❗️GPL-3.0
• BERT-PSIE-TC (🥉2 · ⭐ 2 · 🐣) - A dataset of Curie temperatures automatically extracted from.. MIT
• quantum-structure-ml (🥉2 · ⭐ 1 · ➕) - Multi-class classification model for predicting the.. ❗Unlicensed
• AMP (🥉2 · ➕) - Amp is an open-source package designed to easily bring machine-learning to.. ❗Unlicensed
• BOSS (🥉2 · ➕) - Bayesian Optimization Structure Search (BOSS). ❗Unlicensed
• gprep (🥉2 · 💀) - Fitting DFTB repulsive potentials with GPR. ❗Unlicensed
• MLIP-3 (🥉1 · ⭐ 8 · 🐣) - MLIP-3: Active learning on atomic environments with Moment.. ❗Unlicensed
• gkx: Green-Kubo Method in JAX (🥉1 · ⭐ 2 · 🐣) - Green-Kubo + JAX + MLPs = Anharmonic Thermal.. MIT
• q-pac (🥉1 · ⭐ 2 · 💀) - Kernel charge equilibration method. ❗Unlicensed
• kdft (🥉1 · ⭐ 1 · 💀) - The Kernel Density Functional (KDF) code allows generating ML based.. ❗Unlicensed
• MALA Tutorial (🥉1 · ⭐ 1 · 🐣) - A full MALA hands-on tutorial. ❗Unlicensed
• SISSO++ (🥉1 · ⭐ 1 · 💀) - C++ Implementation of SISSO with python bindings. ❗Unlicensed
• Point Edge Transformer (🥉1 · ➕) - Smooth, exact rotational symmetrization for deep.. ❗Unlicensed
• Descriptor Embedding and Clustering for Atomisitic-environment Framework (DECAF) ( ⭐ 2 · ➕) - Provides a workflow to obtain clustering of local.. ❗Unlicensed
• KmdPlus ( ⭐ 1 · 🐣) - This module contains a class for treating kernel mean descriptor.. ❗Unlicensed
• interface-lammps-mlip-3 (➕) - An interface between LAMMPS and MLIP (version 3). ❗Unlicensed
• MLDensity (➕) - Linear Jacobi-Legendre expansion of the charge density for machine.. ❗Unlicensed