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
  ☆80Updated 2 years ago
• jla-gardner / graph-pes
  train and use graph-based ML models of potential energy surfaces
  ☆99Updated last week
• AIforGreatGood / charge3net
  Higher-order equivariant neural networks for charge density prediction in materials
  ☆59Updated 5 months ago
• OUnke / SpookyNet
  Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"
  ☆77Updated 3 years ago
• hspark1212 / chemeleon
  A text-guided diffusion model for crystal structure generation
  ☆62Updated 2 months ago
• JoshRackers / equivariant_electron_density
  Generate and predict molecular electron densities with Euclidean Neural Networks
  ☆48Updated last year
• imagdau / aseMolec
  ☆28Updated 2 weeks ago
• BingqingCheng / cace
  ☆88Updated last week
• nityasagarjena / PaiNN-model
  This is a simple but efficient implementation of PaiNN-model for constructing machine learning interatomic potentials
  ☆21Updated 2 years ago
• WanyuGroup / AI-for-Crystal-Materials
  AI for crystal materials
  ☆73Updated 3 weeks ago
• ASK-Berkeley / EScAIP
  [NeurIPS 2024] Official implementation of the Efficiently Scaled Attention Interatomic Potential
  ☆52Updated 4 months ago
• sparks-baird / matbench-genmetrics
  Generative materials benchmarking metrics, inspired by guacamol and CDVAE.
  ☆40Updated last year
• bytedance / bamboo
  BAMBOO (Bytedance AI Molecular BOOster) is an AI-driven machine learning force field designed for precise and efficient electrolyte simu…
  ☆114Updated 2 months ago
• mir-group / pair_nequip_allegro
  LAMMPS pair styles for NequIP and Allegro deep learning interatomic potentials
  ☆47Updated 2 weeks ago
• chenruduan / OAReactDiff
  An object-aware diffusion model for generating chemical reactions
  ☆132Updated last year
• jiaor17 / DiffCSP-PP
  [ICLR 2024] The implementation for the paper "Space Group Constrained Crystal Generation"
  ☆44Updated last month
• lantunes / CrystaLLM
  A Large Language Model of the CIF format for Crystal Structure Generation
  ☆114Updated 6 months ago
• ACEsuit / mace-off
  MACE-OFF23 models
  ☆42Updated 6 months ago
• kyonofx / scdp
  [NeurIPS 2024] source code for "A Recipe for Charge Density Prediction"
  ☆35Updated 7 months ago
• luigibonati / data-driven-CVs
  Supporting material for the paper "Data driven collective variables for enhanced sampling"
  ☆19Updated last year
• kaist-amsg / Composition-Conditioned-Crystal-GAN
  Composition-Conditioned Crystal GAN pytorch code
  ☆43Updated 3 years ago
• molmod / psiflow
  scalable molecular simulation
  ☆137Updated last month
• cyye001 / Con-CDVAE
  This is a conditionally generative model for crystal structures based on a modified version of CDVAE.
  ☆33Updated 3 weeks ago
• Shen-Group / E2GNN
  ☆18Updated 9 months ago
• luigibonati / mlcolvar
  A unified framework for machine learning collective variables for enhanced sampling simulations
  ☆116Updated this week
• ilyes319 / mace-tutorials
  Collection of tutorials to use the MACE machine learning force field.
  ☆47Updated 10 months ago
• dralgroup / mlatom
  AI-enhanced computational chemistry
  ☆100Updated last month
• general-molecular-simulations / so3lr
  SO3krates and Universal Pairwise Force Field for Molecular Simulation
  ☆108Updated 2 weeks ago
• schwallergroup / AdsMT
  Multimodal Transformer for Predicting Global Minimum Adsorption Energy
  ☆19Updated 3 months ago
• hspark1212 / MOFTransformer
  Universal Transfer Learning in Porous Materials, including MOFs.
  ☆105Updated last year