Alternatives and similar repositories for graphite

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

• peterbjorgensen / DeepDFT
  Official implementation of DeepDFT model
  ☆79Updated 2 years ago
• jla-gardner / graph-pes
  train and use graph-based ML models of potential energy surfaces
  ☆97Updated last week
• mir-group / pair_nequip_allegro
  LAMMPS pair styles for NequIP and Allegro deep learning interatomic potentials
  ☆45Updated 3 weeks ago
• xiaohang007 / SLICES
  SLICES: An Invertible, Invariant, and String-based Crystal Representation [2023, Nature Communications] MatterGPT, SLICES-PLUS
  ☆110Updated 2 months ago
• BingqingCheng / cace
  ☆77Updated this week
• jiaor17 / DiffCSP-PP
  [ICLR 2024] The implementation for the paper "Space Group Constrained Crystal Generation"
  ☆43Updated last week
• ilyes319 / mace-tutorials
  Collection of tutorials to use the MACE machine learning force field.
  ☆47Updated 9 months ago
• chenruduan / OAReactDiff
  An object-aware diffusion model for generating chemical reactions
  ☆131Updated last year
• bytedance / bamboo
  BAMBOO (Bytedance AI Molecular BOOster) is an AI-driven machine learning force field designed for precise and efficient electrolyte simu…
  ☆101Updated last month
• dhw059 / DenseGNN
  DenseGNN: universal and scalable deeper graph neural networks for high-performance property prediction in crystals and molecules
  ☆22Updated 5 months ago
• cyye001 / Con-CDVAE
  This is a conditionally generative model for crystal structures based on a modified version of CDVAE.
  ☆31Updated 2 weeks ago
• WanyuGroup / AI-for-Crystal-Materials
  AI for crystal materials
  ☆56Updated 3 weeks ago
• PV-Lab / FTCP
  FTCP code
  ☆34Updated last year
• OUnke / SpookyNet
  Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"
  ☆76Updated 3 years ago
• usnistgov / jarvis_leaderboard
  A large scale benchmark of materials design methods: https://www.nature.com/articles/s41524-024-01259-w
  ☆68Updated 3 months ago
• sbanik2 / CEGANN
  Crystal Edge Graph Attention Neural Network
  ☆22Updated last year
• autoatml / autoplex
  Code for automated fitting of machine learned interatomic potentials.
  ☆78Updated this week
• deepmodeling / deepmd-gnn
  DeePMD-kit plugin for various graph neural network models
  ☆46Updated last week
• hspark1212 / chemeleon
  A text-guided diffusion model for crystal structure generation
  ☆60Updated 3 weeks ago
• imagdau / aseMolec
  ☆26Updated 2 weeks ago
• materialsvirtuallab / matpes
  A foundational potential energy dataset for materials
  ☆37Updated 3 weeks ago
• jan-janssen / LangSim
  Application of Large Language Models (LLM) for computational materials science - visit jan-janssen.com/LangSim
  ☆63Updated 8 months ago
• zadorlab / sella
  A Python software package for saddle point optimization and minimization of atomic systems.
  ☆105Updated 8 months ago
• kaist-amsg / Composition-Conditioned-Crystal-GAN
  Composition-Conditioned Crystal GAN pytorch code
  ☆43Updated 3 years ago
• ixsluo / cond-cdvae
  An SE(3)-invariant autoencoder for generating the periodic structure of materials [ICLR 2022]
  ☆22Updated 8 months ago
• ulissigroup / finetuna
  Active Learning for Machine Learning Potentials
  ☆55Updated last year
• sparks-baird / matbench-genmetrics
  Generative materials benchmarking metrics, inspired by guacamol and CDVAE.
  ☆40Updated last year
• JoshRackers / equivariant_electron_density
  Generate and predict molecular electron densities with Euclidean Neural Networks
  ☆48Updated last year
• michaeldalverson / CrysTens
  ☆26Updated 10 months ago
• molmod / psiflow
  scalable molecular simulation
  ☆136Updated last month