Alternatives and similar repositories for MLFF-Framework

Users that are interested in MLFF-Framework are comparing it to the libraries listed below

• BingqingCheng / cace
  ☆98Updated this week
• MDIL-SNU / SevenNet
  SevenNet - a graph neural network interatomic potential package supporting efficient multi-GPU parallel molecular dynamics simulations.
  ☆197Updated this week
• hspark1212 / chemeleon
  A text-guided diffusion model for crystal structure generation
  ☆64Updated 4 months ago
• AIforGreatGood / charge3net
  [npj Comp. Mat.] Higher-order equivariant neural networks for charge density prediction in materials
  ☆64Updated 7 months ago
• peterbjorgensen / DeepDFT
  Official implementation of DeepDFT model
  ☆84Updated 2 years ago
• MDIL-SNU / SIMPLE-NN_v2
  ☆43Updated last year
• ICAMS / grace-tensorpotential
  GRACE models and gracemaker (as implemented in TensorPotential package)
  ☆74Updated last month
• killiansheriff / ChemicalMotifIdentifier
  A Python package to perform a chemical motif characterization of short-range order.
  ☆24Updated 3 months ago
• jla-gardner / graph-pes
  train and use graph-based ML models of potential energy surfaces
  ☆108Updated last week
• mir-group / pair_nequip_allegro
  LAMMPS pair styles for NequIP and Allegro deep learning interatomic potentials
  ☆53Updated last month
• OUnke / SpookyNet
  Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"
  ☆79Updated 3 years ago
• autoatml / autoplex
  Code for automated fitting of machine learned interatomic potentials.
  ☆126Updated last week
• ACEsuit / mace-off
  MACE-OFF23 models
  ☆47Updated 8 months ago
• ilyes319 / mace-tutorials
  Collection of tutorials to use the MACE machine learning force field.
  ☆48Updated last year
• lab-cosmo / torch-pme
  Particle-mesh based calculations of long-range interactions in PyTorch
  ☆62Updated this week
• Shen-Group / E2GNN
  ☆20Updated 11 months ago
• materialsvirtuallab / matpes
  A foundational potential energy dataset for materials
  ☆42Updated last week
• jiaor17 / DiffCSP-PP
  [ICLR 2024] The implementation for the paper "Space Group Constrained Crystal Generation"
  ☆51Updated 4 months ago
• bytedance / bamboo
  BAMBOO (Bytedance AI Molecular BOOster) is an AI-driven machine learning force field designed for precise and efficient electrolyte simu…
  ☆125Updated 5 months ago
• imagdau / aseMolec
  ☆30Updated 2 weeks ago
• Sangwon91 / PORMAKE
  Python library for the construction of porous materials using topology and building blocks.
  ☆77Updated 4 months ago
• JoshRackers / equivariant_electron_density
  Generate and predict molecular electron densities with Euclidean Neural Networks
  ☆48Updated 2 years ago
• LLNL / graphite
  A repository for implementing graph network models based on atomic structures.
  ☆95Updated last year
• AegisIK / DistMLIP
  DistMLIP: A Distributed Inference Library for Fast, Large Scale Atomistic Simulation
  ☆85Updated 3 weeks ago
• JinukMoon / CatBench
  CatBench - Benchmark Framework of Machine Learning Interatomic Potentials in Adsorption Energy Predictions
  ☆28Updated 3 weeks ago
• WanyuGroup / AI-for-Crystal-Materials
  AI for crystal materials
  ☆85Updated 3 weeks ago
• pfnet-research / charge_transfer_nnp
  Graph neural network potential with charge transfer
  ☆36Updated 3 years ago
• ixsluo / cond-cdvae
  An SE(3)-invariant autoencoder for generating the periodic structure of materials [ICLR 2022]
  ☆25Updated last year
• sparks-baird / matbench-genmetrics
  Generative materials benchmarking metrics, inspired by guacamol and CDVAE.
  ☆40Updated last year
• ulissigroup / finetuna
  Active Learning for Machine Learning Potentials
  ☆59Updated 2 months ago