Alternatives and similar repositories for OBELiX

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

• ICAMS / grace-tensorpotential
  GRACE models and gracemaker (as implemented in TensorPotential package)
  ☆75Updated 3 weeks ago
• Sangwon91 / PORMAKE
  Python library for the construction of porous materials using topology and building blocks.
  ☆79Updated 5 months ago
• BingqingCheng / cace
  ☆106Updated last week
• Shen-Group / E2GNN
  ☆20Updated last year
• jiaor17 / DiffCSP-PP
  [ICLR 2024] The implementation for the paper "Space Group Constrained Crystal Generation"
  ☆51Updated last week
• hspark1212 / chemeleon
  A text-guided diffusion model for crystal structure generation
  ☆68Updated 5 months ago
• sparks-baird / matbench-genmetrics
  Generative materials benchmarking metrics, inspired by guacamol and CDVAE.
  ☆40Updated last year
• imagdau / aseMolec
  ☆31Updated last month
• simonverret / materials_data_api_scripts
  scripts to load all data from ICSD, Materials Project, and OQMD
  ☆68Updated 3 years ago
• mir-group / pair_nequip_allegro
  LAMMPS pair styles for NequIP and Allegro deep learning interatomic potentials
  ☆57Updated 2 months ago
• RyotaroOKabe / SCIGEN
  Structural constraint integration in a generative model for the discovery of quantum materials
  ☆24Updated last month
• PV-Lab / FTCP
  FTCP code
  ☆35Updated 2 years ago
• autoatml / autoplex
  Code for automated fitting of machine learned interatomic potentials.
  ☆131Updated last week
• ulissigroup / finetuna
  Active Learning for Machine Learning Potentials
  ☆62Updated this week
• materialsvirtuallab / matpes
  A foundational potential energy dataset for materials
  ☆46Updated 2 weeks ago
• jla-gardner / graph-pes
  train and use graph-based ML models of potential energy surfaces
  ☆112Updated last week
• BingqingCheng / LES-BEC
  ☆14Updated last month
• ACEsuit / mace-foundations
  MACE foundation models (MP, OMAT, Matpes)
  ☆167Updated this week
• dogusariturk / PhaseForge
  PhaseForge is a framework for high-throughput alloy phase diagram prediction using machine learning interatomic potentials (MLIPs) integr…
  ☆51Updated 2 weeks ago
• lab-cosmo / torch-pme
  Particle-mesh based calculations of long-range interactions in PyTorch
  ☆64Updated last month
• ilyes319 / mace-tutorials
  Collection of tutorials to use the MACE machine learning force field.
  ☆50Updated last year
• michaeldalverson / CrysTens
  ☆26Updated last year
• Minoru938 / CSPML
  Original implementation of CSPML
  ☆28Updated 11 months ago
• AegisIK / DistMLIP
  DistMLIP: A Distributed Inference Library for Fast, Large Scale Atomistic Simulation
  ☆86Updated 2 months ago
• materialsvirtuallab / matcalc
  A python library for calculating materials properties from the PES
  ☆125Updated this week
• RaymondZhurm / WyCryst
  Wyckoff Inorganic Crystal Generator Framework
  ☆26Updated 8 months ago
• ICAMS / python-ace
  ☆99Updated last year
• 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
  ☆85Updated 2 years ago
• dskoda / quests
  Quick Uncertainty and Entropy via STructural Similarity
  ☆50Updated this week