Alternatives and similar repositories for MatterTune

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

• vldgroup / graph-pes
  train and use graph-based ML models of potential energy surfaces
  ☆117Updated last week
• dogusariturk / PhaseForge
  PhaseForge is a framework for high-throughput alloy phase diagram prediction using machine learning interatomic potentials (MLIPs) integr…
  ☆54Updated last month
• lab-cosmo / torch-pme
  Particle-mesh based calculations of long-range interactions in PyTorch
  ☆67Updated last week
• autoatml / autoplex
  Code for automated fitting of machine learned interatomic potentials.
  ☆133Updated 2 weeks ago
• basf / mlipx
  Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIP…
  ☆96Updated 2 weeks ago
• ulissigroup / finetuna
  Active Learning for Machine Learning Potentials
  ☆63Updated last month
• ICAMS / grace-tensorpotential
  GRACE models and gracemaker (as implemented in TensorPotential package)
  ☆77Updated last week
• WMD-group / ElementEmbeddings
  Python package to interact with high-dimensional representations of the chemical elements
  ☆47Updated last week
• atomind-ai / mlip-arena
  🌟 [NeurIPS '25 Spotlight] Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics …
  ☆84Updated this week
• ilyes319 / mace-tutorials
  Collection of tutorials to use the MACE machine learning force field.
  ☆50Updated last year
• AegisIK / DistMLIP
  DistMLIP: A Distributed Inference Library for Fast, Large Scale Atomistic Simulation
  ☆91Updated 3 months ago
• BingqingCheng / cace
  ☆110Updated 2 weeks ago
• ACEsuit / mace-off
  MACE-OFF23 models
  ☆56Updated 11 months ago
• hspark1212 / chemeleon
  A text-guided diffusion model for crystal structure generation
  ☆71Updated 6 months ago
• Yangxinsix / curator
  A flexible workflow for on-the-fly learning of interatomic potential models.
  ☆31Updated this week
• imagdau / aseMolec
  ☆32Updated 3 months ago
• materialyzeai / matcalc
  A python library for calculating materials properties from the PES
  ☆129Updated this week
• Sangwon91 / PORMAKE
  Python library for the construction of porous materials using topology and building blocks.
  ☆80Updated 7 months ago
• ChengUCB / les
  ☆34Updated last week
• hspark1212 / DAC-SIM
  A molecular simulation package integrating MLFFs in MOFs for DAC
  ☆41Updated 2 months ago
• atomisticnet / MLP-beginners-guide
  Strategies for the Construction of Neural-Network Based Machine-Learning Potentials (MLPs)
  ☆29Updated 4 years ago
• lab-cosmo / pet-mad
  A universal interatomic potential for advanced materials modeling
  ☆86Updated last week
• jla-gardner / load-atoms
  ⚛ download and manipulate atomistic datasets
  ☆48Updated last month
• zadorlab / sella
  A Python software package for saddle point optimization and minimization of atomic systems.
  ☆124Updated 3 months ago
• dskoda / quests
  Quick Uncertainty and Entropy via STructural Similarity
  ☆54Updated last week
• snurr-group / gRASPA
  GPU Monte Carlo Simulation Code with a taste of RASPA
  ☆73Updated 3 weeks ago
• kjappelbaum / ml_molsim
  Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)
  ☆28Updated last year
• Yangxinsix / painn-sli
  This is the source code for paper "Neural Network Potentials for Accelerated Metadynamics of Oxygen Reduction Kinetics at Au-Water Interf…
  ☆23Updated last year
• Arif-PhyChem / datasets_and_databases_4_MLPs
  ☆65Updated 2 weeks ago
• grimme-lab / dxtb
  Efficient And Fully Differentiable Extended Tight-Binding
  ☆111Updated last week