Alternatives and similar repositories for UniPero

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

• ICAMS / python-ace
  ☆98Updated 11 months ago
• tdep-developers / tdep
  The Temperature Dependent Effective Potentials (TDEP) code
  ☆90Updated last month
• BingqingCheng / LES-BEC
  ☆13Updated 2 weeks ago
• WMD-group / PDynA
  Python package to analyse the structural dynamics of perovskites
  ☆44Updated 2 months ago
• LePingKYXK / Velocity-ACF
  Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).
  ☆26Updated 2 years ago
• CSIprinceton / workshop-july-2023
  Deep Modeling for Molecular Simulation 2023, four-day in-person workshop, July 11-14, 2023
  ☆21Updated 2 years ago
• QuantumMisaka / ATST-Tools
  Advanced ASE Transition State Tools for ABACUS and Deep-Potential
  ☆37Updated 7 months ago
• ninarina12 / phononDoS_tutorial
  Code repository for a tutorial based on the "Direct prediction of phonon density of states with Euclidean neural networks"
  ☆30Updated last year
• ulissigroup / vasp-interactive
  ☆69Updated 2 years ago
• utf / pymlff
  A lightweight python package for reading and writing VASP ML_AB files
  ☆40Updated 8 months ago
• abelcarreras / phonolammps
  LAMMPS interface for phonon calculations using phonopy
  ☆88Updated last year
• QuantumLab-ZY / HamEPC
  A machine learning workflow for calculating the electron-phonon coupling (EPC)
  ☆29Updated 5 months ago
• SMTG-Bham / surfaxe
  Dealing with slabs for first principles calculations of surfaces
  ☆65Updated 2 years ago
• zishengz / gocia
  Global Optimizer for Clusters, Interfaces, and Adsorbates
  ☆28Updated 7 months ago
• brucefan1983 / GPUMD-Tutorials
  Tutorials related to GPUMD
  ☆55Updated last month
• ICAMS / calphy
  A Python library and command line interface for automated free energy calculations
  ☆84Updated 2 weeks ago
• ICAMS / grace-tensorpotential
  GRACE models and gracemaker (as implemented in TensorPotential package)
  ☆74Updated this week
• MorrowChem / how-to-validate-potentials
  Some tutorial-style examples for validating machine-learned interatomic potentials
  ☆34Updated last year
• yuanyue-liu-group / CP-VASP
  ☆53Updated last year
• VASPsol / VASPsol
  ☆67Updated 6 months ago
• dgehringer / sqsgenerator
  A for finding optimized SQS structures tool written in C++
  ☆51Updated 3 weeks ago
• caizefeng / deltaspin
  A self-adaptive spin-constraining scheme based on cDFT, operating as an extension to VASP
  ☆32Updated 11 months ago
• ksyang2013 / aimsgb
  Ab-initio Interface Materials Simulation Project for Grain Boundaries (AIMSGB)
  ☆66Updated last year
• hellozhaoming / FCP-vasp-ase
  ASE interface for fully constant potential with VASP
  ☆36Updated last year
• mogroupumd / aimd
  ☆44Updated 7 years ago
• skelton-group / Phono3py-Power-Tools
  Tools for Phono(3)py power users.
  ☆34Updated 2 years ago
• MDIL-SNU / SIMPLE-NN
  SIMPLE-NN(SNU Interatomic Machine-learning PotentiaL packagE – version Neural Network)
  ☆48Updated 3 years ago
• LLNL / csld
  Compressive sensing lattice dynamics
  ☆31Updated 8 months ago
• MarsalekGroup / aml
  A... M... L...
  ☆50Updated 3 years ago
• dskoda / quests
  Quick Uncertainty and Entropy via STructural Similarity
  ☆50Updated 3 weeks ago