Alternatives and similar repositories for winter2022

Users that are interested in winter2022 are comparing it to the libraries listed below

• inholeegithub / summer2022
  ☆20Updated 2 years ago
• eltonpan / zeosyn_dataset
  ZeoSyn: A Comprehensive Zeolite Synthesis Dataset Enabling Machine-learning Rationalization of Hydrothermal Parameters (ACS Central Scien…
  ☆29Updated 3 months ago
• kaist-amsg / Composition-Conditioned-Crystal-GAN
  Composition-Conditioned Crystal GAN pytorch code
  ☆43Updated 3 years ago
• BaratiLab / GAMD
  Data and code for graph neural network accelerated molecular dynamics
  ☆42Updated 3 years ago
• seongsukim-ml / GPWNO
  Gaussain plane-wave neural operator (GPWNO) is a novel approach to predict the electron density of molecule, combining two types of the b…
  ☆25Updated last year
• MDIL-SNU / SIMPLE-NN_v2
  ☆43Updated last year
• SAITPublic / MLFF-Framework
  This repository is a package to provide SAIT Machine Learning Force Field(MLFF) Framework
  ☆40Updated 2 years ago
• txie-93 / gdynet
  Unsupervised learning of atomic scale dynamics from molecular dynamics.
  ☆84Updated 4 years ago
• MDIL-SNU / SevenNet
  SevenNet - a graph neural network interatomic potential package supporting efficient multi-GPU parallel molecular dynamics simulations.
  ☆208Updated last week
• peterbjorgensen / DeepDFT
  Official implementation of DeepDFT model
  ☆85Updated 2 years ago
• ChangwenXu98 / TransPolymer
  Implementation of "TransPolymer: a Transformer-based language model for polymer property predictions" in PyTorch
  ☆81Updated 2 years ago
• YKQ98 / Matformer
  Official code for Periodic Graph Transformers for Crystal Material Property Prediction (NeurIPS 2022)
  ☆109Updated 2 years ago
• killiansheriff / ChemicalMotifIdentifier
  A Python package to perform a chemical motif characterization of short-range order.
  ☆25Updated 5 months ago
• chenruduan / OAReactDiff
  An object-aware diffusion model for generating chemical reactions
  ☆143Updated last year
• Teoroo-CMC / PiNN
  A Python library for building atomic neural networks
  ☆121Updated this week
• RUIMINMA1996 / PI1M
  A benchmark dataset for polymer informatics.
  ☆82Updated 4 years ago
• hspark1212 / MOFTransformer
  Universal Transfer Learning in Porous Materials, including MOFs.
  ☆114Updated last year
• luigibonati / data-driven-CVs
  Supporting material for the paper "Data driven collective variables for enhanced sampling"
  ☆20Updated last year
• LLNL / graphite
  A repository for implementing graph network models based on atomic structures.
  ☆99Updated last year
• jiaor17 / DiffCSP-PP
  [ICLR 2024] The implementation for the paper "Space Group Constrained Crystal Generation"
  ☆56Updated last month
• BingqingCheng / ASAP
  ASAP is a package that can quickly analyze and visualize datasets of crystal or molecular structures.
  ☆152Updated last year
• WanyuGroup / AI-for-Crystal-Materials
  AI for crystal materials
  ☆100Updated last week
• OUnke / SpookyNet
  Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"
  ☆81Updated 3 years ago
• AIforGreatGood / charge3net
  [npj Comp. Mat.] Higher-order equivariant neural networks for charge density prediction in materials
  ☆69Updated 10 months ago
• owencqueen / PolymerGNN
  Polymer property prediction with GNNs and deep set learning.
  ☆25Updated 2 years ago
• johnppederson / pydft-qmmm
  ☆15Updated last month
• luigibonati / mlcolvar
  A unified framework for machine learning collective variables for enhanced sampling simulations
  ☆129Updated 2 weeks ago
• by256 / icsg3d
  3-D Inorganic Crystal Structure Generation and Property Prediction via Representation Learning (JCIM 2020)
  ☆42Updated 2 years ago
• jiaor17 / DiffCSP
  [NeurIPS 2023] The implementation for the paper "Crystal Structure Prediction by Joint Equivariant Diffusion"
  ☆140Updated 8 months ago
• MilesZhao / PGCGM
  Source code for generating materials with 20 space groups using PGCGM
  ☆34Updated 3 years ago