Alternatives and similar repositories for MLFF-Framework

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

• BingqingCheng / cace
  ☆113Updated last week
• MDIL-SNU / SevenNet
  SevenNet - a graph neural network interatomic potential package supporting efficient multi-GPU parallel molecular dynamics simulations.
  ☆210Updated last week
• hspark1212 / chemeleon
  A text-guided diffusion model for crystal structure generation
  ☆72Updated 7 months ago
• MDIL-SNU / SIMPLE-NN_v2
  ☆43Updated 2 years ago
• AIforGreatGood / charge3net
  [npj Comp. Mat.] Higher-order equivariant neural networks for charge density prediction in materials
  ☆70Updated 10 months ago
• OUnke / SpookyNet
  Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"
  ☆82Updated 3 years ago
• vldgroup / graph-pes
  train and use graph-based ML models of potential energy surfaces
  ☆118Updated 3 weeks ago
• killiansheriff / ChemicalMotifIdentifier
  A Python package to perform a chemical motif characterization of short-range order.
  ☆25Updated 5 months ago
• learningmatter-mit / liflow
  Flow matching for accelerated simulation of atomic transport
  ☆55Updated 3 months ago
• mir-group / pair_nequip_allegro
  LAMMPS pair styles for NequIP and Allegro deep learning interatomic potentials
  ☆59Updated 3 months ago
• peterbjorgensen / DeepDFT
  Official implementation of DeepDFT model
  ☆86Updated 2 years ago
• lab-cosmo / torch-pme
  Particle-mesh based calculations of long-range interactions in PyTorch
  ☆67Updated last month
• ICAMS / grace-tensorpotential
  GRACE models and gracemaker (as implemented in TensorPotential package)
  ☆80Updated last month
• imagdau / Tutorials
  Collection of Tutorials on Machine Learning Interatomic Potentials
  ☆24Updated last year
• Shen-Group / E2GNN
  ☆24Updated last year
• ilyes319 / mace-tutorials
  Collection of tutorials to use the MACE machine learning force field.
  ☆50Updated last year
• SNU-ARC / flashTP
  Torch-native C++/CUDA library to accelerate tensor-product layers in MLIPs
  ☆51Updated last month
• autoatml / autoplex
  Code for automated fitting of machine learned interatomic potentials.
  ☆133Updated last week
• eltonpan / zeosyn_dataset
  ZeoSyn: A Comprehensive Zeolite Synthesis Dataset Enabling Machine-learning Rationalization of Hydrothermal Parameters (ACS Central Scien…
  ☆29Updated 4 months ago
• jiaor17 / DiffCSP-PP
  [ICLR 2024] The implementation for the paper "Space Group Constrained Crystal Generation"
  ☆60Updated last month
• ChengUCB / les
  ☆40Updated last month
• JinukMoon / CatBench
  CatBench - Benchmark Framework of Machine Learning Interatomic Potentials in Adsorption Energy Predictions
  ☆45Updated last month
• CSML-IIT-UCL / franken
  ML potentials via transfer learning
  ☆24Updated 3 weeks ago
• AegisIK / DistMLIP
  DistMLIP: A Distributed Inference Library for Fast, Large Scale Atomistic Simulation
  ☆91Updated 3 months ago
• sparks-baird / matbench-genmetrics
  Generative materials benchmarking metrics, inspired by guacamol and CDVAE.
  ☆41Updated last year
• materialyzeai / matpes
  A foundational potential energy dataset for materials
  ☆49Updated last week
• ixsluo / cond-cdvae
  An SE(3)-invariant autoencoder for generating the periodic structure of materials [ICLR 2022]
  ☆26Updated last year
• michaeldalverson / CrysTens
  ☆26Updated last year
• imagdau / aseMolec
  ☆32Updated 3 months ago
• lab-cosmo / upet
  Universal interatomic potentials for advanced materials modeling
  ☆89Updated this week