Alternatives and similar repositories for lammps-user-pace

Users that are interested in lammps-user-pace are comparing it to the libraries listed below

• dskoda / quests
  Quick Uncertainty and Entropy via STructural Similarity
  ☆50Updated 3 weeks ago
• BingqingCheng / Compute-absolute-Gibbs-free-energy
  This repository contains detailed instructions, input files and data analysis Jupyter notebooks for performing free energy calculations …
  ☆29Updated 5 years ago
• ICAMS / python-ace
  ☆98Updated 11 months ago
• libAtoms / GAP
  ☆44Updated 2 weeks ago
• LePingKYXK / Velocity-ACF
  Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).
  ☆26Updated 2 years ago
• ICAMS / calphy
  A Python library and command line interface for automated free energy calculations
  ☆84Updated last week
• MDIL-SNU / SIMPLE-NN
  SIMPLE-NN(SNU Interatomic Machine-learning PotentiaL packagE – version Neural Network)
  ☆48Updated 3 years ago
• andreagrisafi / SALTED
  Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)
  ☆40Updated 2 weeks ago
• sissaschool / sportran
  A code to estimate transport coefficients from the cepstral analysis of a (multi)variate current stationary time series -- [FKA "thermoce…
  ☆43Updated last month
• autoatml / autoplex
  Code for automated fitting of machine learned interatomic potentials.
  ☆126Updated 2 weeks ago
• ICAMS / grace-tensorpotential
  GRACE models and gracemaker (as implemented in TensorPotential package)
  ☆74Updated last month
• ulissigroup / vasp-interactive
  ☆69Updated 2 years ago
• BingqingCheng / cace
  ☆101Updated last week
• utf / pymlff
  A lightweight python package for reading and writing VASP ML_AB files
  ☆40Updated 8 months ago
• CSIprinceton / workshop-july-2023
  Deep Modeling for Molecular Simulation 2023, four-day in-person workshop, July 11-14, 2023
  ☆21Updated 2 years ago
• ulissigroup / finetuna
  Active Learning for Machine Learning Potentials
  ☆59Updated 2 months ago
• ksyang2013 / aimsgb
  Ab-initio Interface Materials Simulation Project for Grain Boundaries (AIMSGB)
  ☆66Updated last year
• pyscal / pyscal
  Python library written in C++ for calculation of local atomic structural environment
  ☆68Updated last year
• zadorlab / pynta
  Pynta - an automated workflow for reaction path exploration on metallic surfaces
  ☆40Updated last week
• kinisi-dev / kinisi
  A Python package for estimating diffusion properties from molecular dynamics simulations.
  ☆73Updated this week
• ftherrien / p2ptrans
  An algorithm to match crystal structures atom-to-atom
  ☆53Updated 2 years ago
• dgehringer / sqsgenerator
  A for finding optimized SQS structures tool written in C++
  ☆51Updated 3 weeks ago
• ilyes319 / mace-tutorials
  Collection of tutorials to use the MACE machine learning force field.
  ☆48Updated last year
• uf3 / uf3
  UF3: a python library for generating ultra-fast interatomic potentials
  ☆68Updated 4 months ago
• WMD-group / PDynA
  Python package to analyse the structural dynamics of perovskites
  ☆44Updated 2 months ago
• materialsvirtuallab / matcalc
  A python library for calculating materials properties from the PES
  ☆124Updated this week
• atomisticnet / aenet
  Atomic interaction potentials based on artificial neural networks
  ☆122Updated 2 months ago
• MarsalekGroup / aml
  A... M... L...
  ☆50Updated 3 years ago
• mir-group / flare_pp
  A many-body extension of the FLARE code.
  ☆37Updated 3 years ago
• dogusariturk / PhaseForge
  PhaseForge is a framework for high-throughput alloy phase diagram prediction using machine learning interatomic potentials (MLIPs) integr…
  ☆48Updated last month