Alternatives and similar repositories for CrystalFormer

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

• deepmodeling / DeePTB
  DeePTB: A deep learning package for tight-binding Hamiltonian with ab initio accuracy.
  ☆77Updated 2 weeks ago
• lrcfmd / ipcsp
  Integer Programming encoding for Crystal Structure Prediction with classic and quantum computing bindings
  ☆48Updated 2 years ago
• peterbjorgensen / DeepDFT
  Official implementation of DeepDFT model
  ☆79Updated 2 years ago
• Xiaoxun-Gong / DeepH-E3
  ☆97Updated 2 years ago
• Xiaoxun-Gong / HPRO
  HPRO: Hamiltonian Projection and Reconstruction to atomic Orbitals
  ☆23Updated 7 months ago
• QuantumLab-ZY / HamGNN
  An E(3) equivariant Graph Neural Network for predicting electronic Hamiltonian matrix
  ☆104Updated 2 weeks ago
• AIforGreatGood / charge3net
  Higher-order equivariant neural networks for charge density prediction in materials
  ☆59Updated 4 months ago
• BingqingCheng / cace
  ☆80Updated this week
• QuantumLab-ZY / HamEPC
  A machine learning workflow for calculating the electron-phonon coupling (EPC)
  ☆29Updated last month
• ICAMS / grace-tensorpotential
  GRACE models and gracemaker (as implemented in TensorPotential package)
  ☆58Updated 2 weeks ago
• xiaohang007 / SLICES
  SLICES: An Invertible, Invariant, and String-based Crystal Representation [2023, Nature Communications] MatterGPT, SLICES-PLUS
  ☆110Updated 3 months ago
• materialsvirtuallab / matcalc
  A python library for calculating materials properties from the PES
  ☆93Updated last week
• deepmodeling / DeepH-pack
  Deep neural networks for density functional theory Hamiltonian.
  ☆12Updated last year
• ACEsuit / mace-foundations
  MACE foundation models (MP, OMAT, Matpes)
  ☆123Updated 2 weeks ago
• deepmodeling / deepks-kit
  a package for developing machine learning-based chemically accurate energy and density functional models
  ☆109Updated last month
• ilyes319 / mace-tutorials
  Collection of tutorials to use the MACE machine learning force field.
  ☆47Updated 9 months ago
• ICAMS / python-ace
  ☆86Updated 7 months ago
• autoatml / autoplex
  Code for automated fitting of machine learned interatomic potentials.
  ☆81Updated this week
• bytedance / byteqc
  ☆83Updated 2 weeks ago
• atomly-materials-research-lab / GPTFF
  GPTFF allowing anyone to directly download and run the AI model in an out-of-the-box manner
  ☆55Updated 3 months ago
• SMTG-Bham / ShakeNBreak
  Defect structure-searching employing chemically-guided bond distortions
  ☆94Updated this week
• jiaor17 / DiffCSP-PP
  [ICLR 2024] The implementation for the paper "Space Group Constrained Crystal Generation"
  ☆43Updated 2 weeks ago
• mir-group / pair_nequip_allegro
  LAMMPS pair styles for NequIP and Allegro deep learning interatomic potentials
  ☆45Updated 3 weeks 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
• CompRhys / aviary
  The Wren sits on its Roost in the Aviary.
  ☆56Updated 2 months ago
• ICAMS / calphy
  A Python library and command line interface for automated free energy calculations
  ☆79Updated last week
• zadorlab / sella
  A Python software package for saddle point optimization and minimization of atomic systems.
  ☆105Updated 8 months ago
• tdep-developers / tdep
  The Temperature Dependent Effective Potentials (TDEP) code
  ☆83Updated this week
• jla-gardner / graph-pes
  train and use graph-based ML models of potential energy surfaces
  ☆97Updated this week
• by256 / icsg3d
  3-D Inorganic Crystal Structure Generation and Property Prediction via Representation Learning (JCIM 2020)
  ☆41Updated 2 years ago