Alternatives and similar repositories for summer2022

Users that are interested in summer2022 are comparing it to the libraries listed below

• inholeegithub / winter2022
  ☆20Updated 3 years ago
• SAITPublic / MLFF-Framework
  This repository is a package to provide SAIT Machine Learning Force Field(MLFF) Framework
  ☆38Updated last year
• heartcored98 / Standalone-DeepLearning-Chemistry
  화학 분자를 딥러닝 아키텍쳐로 다루는 저장소입니다.
  ☆45Updated 5 years ago
• MDIL-SNU / SevenNet
  SevenNet - a graph neural network interatomic potential package supporting efficient multi-GPU parallel molecular dynamics simulations.
  ☆187Updated last week
• MDIL-SNU / SIMPLE-NN_v2
  ☆43Updated last year
• SeongokRyu / CH485---Artificial-Intelligence-and-Chemistry
  CH485 - Artificial Intelligence and Chemistry
  ☆123Updated 6 years ago
• OUnke / SpookyNet
  Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"
  ☆77Updated 3 years ago
• learningmatter-mit / NeuralForceField
  Neural Network Force Field based on PyTorch
  ☆276Updated last month
• Fung-Lab / MatDeepLearn
  MatDeepLearn, package for graph neural networks in materials chemistry
  ☆194Updated 2 years ago
• BingqingCheng / ASAP
  ASAP is a package that can quickly analyze and visualize datasets of crystal or molecular structures.
  ☆148Updated last year
• BaratiLab / GAMD
  Data and code for graph neural network accelerated molecular dynamics
  ☆42Updated 3 years ago
• atomistic-machine-learning / SchNet
  SchNet - a deep learning architecture for quantum chemistry
  ☆251Updated 6 years ago
• usnistgov / alignn
  This repository is no longer maintained. For the latest updates and continued development, please visit: https://github.com/atomgptlab/al…
  ☆273Updated 3 weeks ago
• aiqm / ANI1x_datasets
  The ANI-1ccx and ANI-1x data sets, coupled-cluster and density functional theory properties for organic molecules.
  ☆64Updated 3 years ago
• peterbjorgensen / DeepDFT
  Official implementation of DeepDFT model
  ☆80Updated 2 years ago
• SSAGESLabs / PySAGES
  Python Suite for Advanced General Ensemble Simulations
  ☆89Updated last month
• SINGROUP / dscribe
  DScribe is a python package for creating machine learning descriptors for atomistic systems.
  ☆438Updated 7 months ago
• luigibonati / mlcolvar
  A unified framework for machine learning collective variables for enhanced sampling simulations
  ☆114Updated 3 weeks ago
• jensengroup / xyz2mol
  Converts an xyz file to an RDKit mol object
  ☆272Updated 5 months ago
• materialsvirtuallab / matgl
  Graph deep learning library for materials
  ☆365Updated this week
• by256 / icsg3d
  3-D Inorganic Crystal Structure Generation and Property Prediction via Representation Learning (JCIM 2020)
  ☆41Updated 2 years ago
• kaist-amsg / Composition-Conditioned-Crystal-GAN
  Composition-Conditioned Crystal GAN pytorch code
  ☆43Updated 3 years ago
• stefanch / sGDML
  sGDML - Reference implementation of the Symmetric Gradient Domain Machine Learning model
  ☆153Updated last month
• anthony-wang / CrabNet
  Predict materials properties using only the composition information!
  ☆106Updated 2 years ago
• txie-93 / gdynet
  Unsupervised learning of atomic scale dynamics from molecular dynamics.
  ☆81Updated 3 years ago
• hjkgrp / molSimplify
  molSimplify code
  ☆194Updated last week
• masashitsubaki / QuantumDeepField_molecule
  Quantum deep field for molecule
  ☆220Updated 4 years ago
• atomisticnet / tools-and-data
  A collection of tools and databases for atomistic machine learning
  ☆48Updated 4 years ago
• hspark1212 / MOFTransformer
  Universal Transfer Learning in Porous Materials, including MOFs.
  ☆105Updated last year
• Eipgen / Neural-Network-Models-for-Chemistry
  A collection of Nerual Network Models for chemistry
  ☆149Updated last week