Alternatives and similar repositories for graphite

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

• AIforGreatGood / charge3net
  [npj Comp. Mat.] Higher-order equivariant neural networks for charge density prediction in materials
  ☆67Updated 9 months ago
• peterbjorgensen / DeepDFT
  Official implementation of DeepDFT model
  ☆85Updated 2 years ago
• jla-gardner / graph-pes
  train and use graph-based ML models of potential energy surfaces
  ☆114Updated this week
• mir-group / pair_nequip_allegro
  LAMMPS pair styles for NequIP and Allegro deep learning interatomic potentials
  ☆58Updated 2 months ago
• jiaor17 / DiffCSP-PP
  [ICLR 2024] The implementation for the paper "Space Group Constrained Crystal Generation"
  ☆53Updated 2 weeks ago
• OUnke / SpookyNet
  Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"
  ☆80Updated 3 years ago
• hspark1212 / MOFTransformer
  Universal Transfer Learning in Porous Materials, including MOFs.
  ☆114Updated last year
• cyye001 / Con-CDVAE
  This is a conditionally generative model for crystal structures based on a modified version of CDVAE.
  ☆37Updated last month
• hspark1212 / chemeleon
  A text-guided diffusion model for crystal structure generation
  ☆70Updated 6 months ago
• WanyuGroup / AI-for-Crystal-Materials
  AI for crystal materials
  ☆96Updated this week
• chenruduan / OAReactDiff
  An object-aware diffusion model for generating chemical reactions
  ☆141Updated last year
• JoshRackers / equivariant_electron_density
  Generate and predict molecular electron densities with Euclidean Neural Networks
  ☆48Updated 2 years ago
• facebookresearch / JMP
  Code for “From Molecules to Materials Pre-training Large Generalizable Models for Atomic Property Prediction”.
  ☆61Updated last year
• xiaohang007 / SLICES
  SLICES: An Invertible, Invariant, and String-based Crystal Representation [2023, Nature Communications] MatterGPT, SLICES-PLUS
  ☆127Updated last month
• imagdau / aseMolec
  ☆31Updated 2 months ago
• luigibonati / mlcolvar
  A unified framework for machine learning collective variables for enhanced sampling simulations
  ☆127Updated this week
• kaist-amsg / Composition-Conditioned-Crystal-GAN
  Composition-Conditioned Crystal GAN pytorch code
  ☆43Updated 3 years ago
• BingqingCheng / cace
  ☆108Updated this week
• autoatml / autoplex
  Code for automated fitting of machine learned interatomic potentials.
  ☆131Updated 2 weeks ago
• MilesZhao / PGCGM
  Source code for generating materials with 20 space groups using PGCGM
  ☆34Updated 2 years ago
• lantunes / CrystaLLM
  A Large Language Model of the CIF format for Crystal Structure Generation
  ☆141Updated 2 months ago
• nityasagarjena / PaiNN-model
  This is a simple but efficient implementation of PaiNN-model for constructing machine learning interatomic potentials
  ☆23Updated 3 years ago
• bytedance / bamboo
  BAMBOO (Bytedance AI Molecular BOOster) is an AI-driven machine learning force field designed for precise and efficient electrolyte simu…
  ☆128Updated 3 weeks ago
• Fung-Lab / MatterTune
  A unified platform for fine-tuning atomistic foundation models in chemistry and materials science
  ☆65Updated this week
• schwallergroup / AdsMT
  Multimodal Transformer for Predicting Global Minimum Adsorption Energy
  ☆25Updated 8 months ago
• michaeldalverson / CrysTens
  ☆26Updated last year
• ASK-Berkeley / EScAIP
  [NeurIPS 2024] Official implementation of the Efficiently Scaled Attention Interatomic Potential
  ☆56Updated 2 months ago
• eltonpan / zeosyn_dataset
  ZeoSyn: A Comprehensive Zeolite Synthesis Dataset Enabling Machine-learning Rationalization of Hydrothermal Parameters (ACS Central Scien…
  ☆29Updated 3 months ago
• kyonofx / scdp
  [NeurIPS 2024] source code for "A Recipe for Charge Density Prediction"
  ☆38Updated 11 months ago
• molmod / psiflow
  scalable molecular simulation
  ☆139Updated last month