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.
  ☆91Updated last week
• peterbjorgensen / DeepDFT
  Official implementation of DeepDFT model
  ☆85Updated 2 years ago
• AIforGreatGood / charge3net
  [npj Comp. Mat.] Higher-order equivariant neural networks for charge density prediction in materials
  ☆65Updated 9 months ago
• Xiaoxun-Gong / DeepH-E3
  ☆109Updated 2 years ago
• lrcfmd / ipcsp
  Integer Programming encoding for Crystal Structure Prediction with classic and quantum computing bindings
  ☆48Updated 2 years ago
• QuantumLab-ZY / HamGNN
  An E(3) equivariant Graph Neural Network for predicting electronic Hamiltonian matrix
  ☆139Updated 2 weeks ago
• Xiaoxun-Gong / HPRO
  HPRO: Hamiltonian Projection and Reconstruction to atomic Orbitals
  ☆28Updated last year
• deepmodeling / deepks-kit
  a package for developing machine learning-based chemically accurate energy and density functional models
  ☆114Updated 6 months ago
• ACEsuit / mace-foundations
  MACE foundation models (MP, OMAT, Matpes)
  ☆164Updated last week
• jan-janssen / LangSim
  Application of Large Language Models (LLM) for computational materials science - visit jan-janssen.com/LangSim
  ☆71Updated 4 months ago
• janosh / matbench-discovery
  An evaluation framework for machine learning models simulating high-throughput materials discovery.
  ☆199Updated last week
• BingqingCheng / cace
  ☆106Updated last week
• simonverret / materials_data_api_scripts
  scripts to load all data from ICSD, Materials Project, and OQMD
  ☆67Updated 3 years ago
• ICAMS / python-ace
  ☆99Updated last year
• zadorlab / sella
  A Python software package for saddle point optimization and minimization of atomic systems.
  ☆120Updated 2 months ago
• zhangylch / REANN
  ☆62Updated 11 months ago
• bytedance / byteqc
  ☆107Updated 5 months ago
• mir-group / pair_nequip_allegro
  LAMMPS pair styles for NequIP and Allegro deep learning interatomic potentials
  ☆57Updated 2 months ago
• materialsproject / matbench
  Matbench: Benchmarks for materials science property prediction
  ☆174Updated last year
• imagdau / Tutorials
  Collection of Tutorials on Machine Learning Interatomic Potentials
  ☆23Updated last year
• ICAMS / grace-tensorpotential
  GRACE models and gracemaker (as implemented in TensorPotential package)
  ☆75Updated 3 weeks ago
• ilyes319 / mace-tutorials
  Collection of tutorials to use the MACE machine learning force field.
  ☆50Updated last year
• autoatml / autoplex
  Code for automated fitting of machine learned interatomic potentials.
  ☆131Updated last week
• htang113 / Multi-task-electronic
  This repository includes software for the paper "Multi-task learning for molecular electronic structure approaching coupled-cluster accur…
  ☆24Updated last year
• deepmodeling / deepmd-gnn
  DeePMD-kit plugin for various graph neural network models
  ☆50Updated this week
• imagdau / aseMolec
  ☆30Updated last month
• andreagrisafi / SALTED
  Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)
  ☆40Updated 2 weeks ago
• hackingmaterials / robocrystallographer
  Automatic generation of crystal structure descriptions.
  ☆125Updated 3 weeks ago
• ICAMS / calphy
  A Python library and command line interface for automated free energy calculations
  ☆84Updated 2 weeks ago
• Tomoki-YAMASHITA / CrySPY
  CrySPY is a crystal structure prediction tool written in Python.
  ☆144Updated last month