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
  ☆56Updated 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
• ulissigroup / vasp-interactive
  ☆73Updated 2 years ago
• ICAMS / python-ace
  ☆101Updated last year
• MDIL-SNU / SIMPLE-NN
  SIMPLE-NN(SNU Interatomic Machine-learning PotentiaL packagE – version Neural Network)
  ☆48Updated 4 years ago
• LePingKYXK / Velocity-ACF
  Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).
  ☆28Updated 2 years ago
• ulissigroup / finetuna
  Active Learning for Machine Learning Potentials
  ☆63Updated 2 months ago
• libAtoms / GAP
  ☆44Updated last month
• ICAMS / grace-tensorpotential
  GRACE models and gracemaker (as implemented in TensorPotential package)
  ☆81Updated last month
• ICAMS / calphy
  A Python library and command line interface for automated free energy calculations
  ☆86Updated this week
• BingqingCheng / cace
  ☆117Updated 3 weeks ago
• MarsalekGroup / aml
  A... M... L...
  ☆52Updated 3 years ago
• kinisi-dev / kinisi
  A Python package for estimating diffusion properties from molecular dynamics simulations.
  ☆77Updated last week
• ChengUCB / les
  ☆41Updated last week
• tbmalt / tbmalt
  Tight Binding Machine Learning Toolkit
  ☆45Updated 2 months ago
• mir-group / pair_nequip
  Deprecated - see `pair_nequip_allegro`
  ☆44Updated 9 months ago
• zadorlab / pynta
  Pynta - an automated workflow for reaction path exploration on metallic surfaces
  ☆41Updated this week
• utf / pymlff
  A lightweight python package for reading and writing VASP ML_AB files
  ☆44Updated 11 months ago
• killiansheriff / WarrenCowleyParameters
  OVITO Python modifier to compute the Warren-Cowley parameters.
  ☆40Updated 10 months ago
• tjz21 / DFT_PIB_Code
  Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)
  ☆78Updated 3 months ago
• andreagrisafi / SALTED
  Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)
  ☆41Updated 3 weeks ago
• tdep-developers / tdep
  The Temperature Dependent Effective Potentials (TDEP) code
  ☆97Updated last week
• autoatml / autoplex
  Code for automated fitting of machine learned interatomic potentials.
  ☆134Updated 2 weeks ago
• atomisticnet / aenet
  Atomic interaction potentials based on artificial neural networks
  ☆126Updated last month
• zadorlab / sella
  A Python software package for saddle point optimization and minimization of atomic systems.
  ☆129Updated 2 weeks ago
• pyscal / pyscal
  Python library written in C++ for calculation of local atomic structural environment
  ☆69Updated last year
• zishengz / gocia
  Global Optimizer for Clusters, Interfaces, and Adsorbates
  ☆44Updated 2 weeks ago
• dgehringer / sqsgenerator
  A tool for finding optimized SQS structures tool written in C++
  ☆61Updated last month
• hsulab / GDPy
  Generating Deep Potential with Python
  ☆72Updated this week
• sissaschool / sportran
  A code to estimate transport coefficients from the cepstral analysis of a (multi)variate current stationary time series -- [FKA "thermoce…
  ☆44Updated 5 months ago