Alternatives and similar repositories for MLFF-Framework

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

• MDIL-SNU / SevenNet
  SevenNet - a graph neural network interatomic potential package supporting efficient multi-GPU parallel molecular dynamics simulations.
  ☆192Updated 3 weeks ago
• BingqingCheng / cace
  ☆89Updated last month
• AIforGreatGood / charge3net
  Higher-order equivariant neural networks for charge density prediction in materials
  ☆61Updated 6 months ago
• mir-group / pair_nequip_allegro
  LAMMPS pair styles for NequIP and Allegro deep learning interatomic potentials
  ☆48Updated last month
• MDIL-SNU / SIMPLE-NN_v2
  ☆43Updated last year
• ICAMS / grace-tensorpotential
  GRACE models and gracemaker (as implemented in TensorPotential package)
  ☆67Updated this week
• OUnke / SpookyNet
  Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"
  ☆78Updated 3 years ago
• jla-gardner / graph-pes
  train and use graph-based ML models of potential energy surfaces
  ☆103Updated last month
• peterbjorgensen / DeepDFT
  Official implementation of DeepDFT model
  ☆82Updated 2 years ago
• hspark1212 / chemeleon
  A text-guided diffusion model for crystal structure generation
  ☆62Updated 3 months ago
• killiansheriff / ChemicalMotifIdentifier
  A Python package to perform a chemical motif characterization of short-range order.
  ☆23Updated last month
• sparks-baird / matbench-genmetrics
  Generative materials benchmarking metrics, inspired by guacamol and CDVAE.
  ☆40Updated last year
• Sangwon91 / PORMAKE
  Python library for the construction of porous materials using topology and building blocks.
  ☆72Updated 3 months ago
• lab-cosmo / torch-pme
  Particle-mesh based calculations of long-range interactions in PyTorch
  ☆60Updated 2 weeks ago
• imagdau / aseMolec
  ☆30Updated last month
• jiaor17 / DiffCSP-PP
  [ICLR 2024] The implementation for the paper "Space Group Constrained Crystal Generation"
  ☆48Updated 2 months ago
• autoatml / autoplex
  Code for automated fitting of machine learned interatomic potentials.
  ☆114Updated last week
• bytedance / bamboo
  BAMBOO (Bytedance AI Molecular BOOster) is an AI-driven machine learning force field designed for precise and efficient electrolyte simu…
  ☆119Updated 3 months ago
• ilyes319 / mace-tutorials
  Collection of tutorials to use the MACE machine learning force field.
  ☆48Updated 11 months ago
• nityasagarjena / PaiNN-model
  This is a simple but efficient implementation of PaiNN-model for constructing machine learning interatomic potentials
  ☆21Updated 2 years ago
• ASK-Berkeley / EScAIP
  [NeurIPS 2024] Official implementation of the Efficiently Scaled Attention Interatomic Potential
  ☆52Updated 5 months ago
• SNU-ARC / flashTP
  Torch-native C++/CUDA library to accelerate tensor-product layers in MLIPs
  ☆14Updated last month
• ulissigroup / finetuna
  Active Learning for Machine Learning Potentials
  ☆56Updated 3 weeks ago
• Shen-Group / E2GNN
  ☆19Updated 10 months ago
• AegisIK / DistMLIP
  DistMLIP: A Distributed Inference Library for Fast, Large Scale Atomistic Simulation
  ☆79Updated last week
• ACEsuit / mace-foundations
  MACE foundation models (MP, OMAT, Matpes)
  ☆142Updated 2 months ago
• hspark1212 / DAC-SIM
  A molecular simulation package integrating MLFFs in MOFs for DAC
  ☆36Updated last month
• JoshRackers / equivariant_electron_density
  Generate and predict molecular electron densities with Euclidean Neural Networks
  ☆48Updated last year
• LopezGroup-ICIQ / care
  Automated creation and manipulation of Chemical Reaction Networks (CRNs) in heterogeneous catalysis, allowing the evaluation of species a…
  ☆33Updated last week
• mir-group / pair_nequip
  Deprecated - see `pair_nequip_allegro`
  ☆44Updated 4 months ago