Alternatives and similar repositories for quests

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

• MorrowChem / how-to-validate-potentials
  Some tutorial-style examples for validating machine-learned interatomic potentials
  ☆34Updated last year
• ICAMS / grace-tensorpotential
  GRACE models and gracemaker (as implemented in TensorPotential package)
  ☆58Updated last week
• ICAMS / lammps-user-pace
  ☆29Updated 5 months ago
• lab-cosmo / torch-pme
  Particle-mesh based calculations of long-range interactions in PyTorch
  ☆51Updated 2 weeks ago
• ChengUCB / les
  ☆18Updated this week
• imagdau / aseMolec
  ☆26Updated 2 weeks ago
• libAtoms / workflow
  python workflow toolkit
  ☆39Updated 4 months ago
• atomicarchitects / phonax
  ☆21Updated last year
• dft-dutoit / XPOT
  Cross-platform Optimizer for ML Interatomic Potentials
  ☆19Updated 7 months ago
• imagdau / Tutorials
  Collection of Tutorials on Machine Learning Interatomic Potentials
  ☆19Updated 10 months ago
• ulissigroup / finetuna
  Active Learning for Machine Learning Potentials
  ☆55Updated last year
• argonne-lcf / active-learning-md
  Active learning workflow developed as a part of the upcoming article "Machine Learning Inter-Atomic Potentials Generation Driven by Activ…
  ☆27Updated 3 years ago
• ilyes319 / mace-tutorials
  Collection of tutorials to use the MACE machine learning force field.
  ☆47Updated 9 months ago
• andreagrisafi / SALTED
  Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)
  ☆38Updated 2 weeks ago
• atomind-ai / mlip-arena
  Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics https://openreview.net/pdf?…
  ☆58Updated this week
• autoatml / autoplex
  Code for automated fitting of machine learned interatomic potentials.
  ☆78Updated this week
• CSIprinceton / workshop-july-2023
  Deep Modeling for Molecular Simulation 2023, four-day in-person workshop, July 11-14, 2023
  ☆19Updated last year
• BingqingCheng / Compute-absolute-Gibbs-free-energy
  This repository contains detailed instructions, input files and data analysis Jupyter notebooks for performing free energy calculations …
  ☆19Updated 4 years ago
• zadorlab / pynta
  Pynta - an automated workflow for reaction path exploration on metallic surfaces
  ☆39Updated this week
• stfc / janus-core
  Tools for machine learnt interatomic potentials
  ☆29Updated this week
• hspark1212 / DAC-SIM
  A molecular simulation package integrating MLFFs in MOFs for DAC
  ☆31Updated 2 months ago
• LePingKYXK / Velocity-ACF
  Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).
  ☆26Updated 2 years ago
• Luthaf / vesin
  Compute neighbor lists for atomistic systems
  ☆53Updated this week
• BingqingCheng / cace
  ☆77Updated this week
• qiqb-osaka / mace-osaka24
  MACE_Osaka24 models
  ☆15Updated 6 months ago
• janosh / ffonons
  Phonons from ML force fields
  ☆21Updated 2 months ago
• MPA2suite / autoWTE
  Benchmarking foundation Machine Learning Potentials with Lattice Thermal Conductivity from Anharmonic Phonons
  ☆16Updated 7 months ago
• ulissigroup / vasp-interactive
  ☆67Updated 2 years ago
• zishengz / gocia
  Global Optimizer for Clusters, Interfaces, and Adsorbates
  ☆28Updated 3 months ago
• ftherrien / p2ptrans
  An algorithm to match crystal structures atom-to-atom
  ☆52Updated 2 years ago