Alternatives and similar repositories for python-ace

Users that are interested in python-ace are comparing it to the libraries listed below

• ICAMS / grace-tensorpotential
  GRACE models and gracemaker (as implemented in TensorPotential package)
  ☆58Updated 2 weeks ago
• BingqingCheng / cace
  ☆80Updated this week
• tdep-developers / tdep
  The Temperature Dependent Effective Potentials (TDEP) code
  ☆83Updated this week
• ICAMS / lammps-user-pace
  ☆29Updated 5 months ago
• MarsalekGroup / aml
  A... M... L...
  ☆49Updated 3 years ago
• autoatml / autoplex
  Code for automated fitting of machine learned interatomic potentials.
  ☆78Updated last week
• MDIL-SNU / SIMPLE-NN
  SIMPLE-NN(SNU Interatomic Machine-learning PotentiaL packagE – version Neural Network)
  ☆47Updated 3 years ago
• LePingKYXK / Velocity-ACF
  Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).
  ☆26Updated 2 years ago
• abelcarreras / phonolammps
  LAMMPS interface for phonon calculations using phonopy
  ☆87Updated 9 months ago
• SMTG-Bham / ShakeNBreak
  Defect structure-searching employing chemically-guided bond distortions
  ☆94Updated this week
• ICAMS / calphy
  A Python library and command line interface for automated free energy calculations
  ☆79Updated this week
• CSIprinceton / workshop-july-2023
  Deep Modeling for Molecular Simulation 2023, four-day in-person workshop, July 11-14, 2023
  ☆19Updated last year
• dskoda / quests
  Quick Uncertainty and Entropy via STructural Similarity
  ☆44Updated this week
• zishengz / gocia
  Global Optimizer for Clusters, Interfaces, and Adsorbates
  ☆28Updated 3 months ago
• zhangylch / REANN
  ☆59Updated 6 months ago
• SMTG-Bham / surfaxe
  Dealing with slabs for first principles calculations of surfaces
  ☆63Updated last year
• ulissigroup / vasp-interactive
  ☆67Updated 2 years ago
• QuantumLab-ZY / HamEPC
  A machine learning workflow for calculating the electron-phonon coupling (EPC)
  ☆29Updated last month
• SSCHAcode / python-sscha
  The python implementation of the Stochastic Self-Consistent Harmonic Approximation (SSCHA).
  ☆61Updated 7 months ago
• sissaschool / sportran
  A code to estimate transport coefficients from the cepstral analysis of a (multi)variate current stationary time series -- [FKA "thermoce…
  ☆42Updated 5 months ago
• JonathanSemelak / VDOS
  This Python script, get_VDOS.py, is designed to calculate the Vibrational Density of States (VDOS) from molecular dynamics trajectory fil…
  ☆13Updated last year
• mir-group / pair_nequip_allegro
  LAMMPS pair styles for NequIP and Allegro deep learning interatomic potentials
  ☆45Updated 3 weeks ago
• freitas-rodrigo / FreeEnergyLAMMPS
  Examples demonstrating how to reproduce the results in the paper.
  ☆57Updated 7 months ago
• QuantumMisaka / ATST-Tools
  Advanced ASE Transition State Tools for ABACUS and Deep-Potential
  ☆32Updated 3 months ago
• sliutheorygroup / UniPero
  ☆10Updated 3 months ago
• utf / pymlff
  A lightweight python package for reading and writing VASP ML_AB files
  ☆35Updated 4 months ago
• materialsvirtuallab / matcalc
  A python library for calculating materials properties from the PES
  ☆93Updated last week
• Xiaoxun-Gong / HPRO
  HPRO: Hamiltonian Projection and Reconstruction to atomic Orbitals
  ☆23Updated 7 months ago
• kumagai-group / pydefect
  Python library for point-defect calculations in non-metallic solids based on first-principle calculations with the VASP code.
  ☆59Updated 3 weeks ago
• dgehringer / sqsgenerator
  A command line tool written in Python/C++ for finding optimized SQS structures
  ☆47Updated 2 weeks ago