nanotheorygroup / kaldo

Related projects ⓘ

Alternatives and complementary repositories for kaldo

• abelcarreras / DynaPhoPy
  Phonon anharmonicity analysis from molecular dynamics
  ☆114Updated 2 weeks ago
• ICAMS / python-ace
  ☆72Updated last week
• bigd4 / PyNEP
  A python interface of NEP
  ☆49Updated last month
• SMTG-Bham / doped
  doped is a Python software for the generation, pre-/post-processing and analysis of defect supercell calculations, implementing the defec…
  ☆140Updated this week
• abelcarreras / phonolammps
  LAMMPS interface for phonon calculations using phonopy
  ☆84Updated 2 months ago
• tdep-developers / tdep
  The Temperature Dependent Effective Potentials (TDEP) code
  ☆65Updated this week
• lucydot / effmass
  Calculates various definitions of effective mass from the electronic bandstructure of a semiconductor.
  ☆71Updated last year
• SMTG-Bham / ShakeNBreak
  Defect structure-searching employing chemically-guided bond distortions
  ☆82Updated 2 weeks ago
• MaginnGroup / PyLAT
  ☆103Updated 2 years ago
• oekosheri / GB_code
  A grain boundary generation code
  ☆56Updated last year
• materialsvirtuallab / mlearn
  Benchmark Suite for Machine Learning Interatomic Potentials for Materials
  ☆106Updated 2 years ago
• QijingZheng / VaspVib2XSF
  Visualize vibrational modes from VASP calculations
  ☆37Updated 2 years ago
• materialsvirtuallab / pymatgen-analysis-diffusion
  This add-on to pymatgen provides tools for analyzing diffusion in materials.
  ☆98Updated 2 weeks ago
• Jonsnow-willow / GPUMD-Wizard
  Material structure processing software based on ASE (Atomic Simulation Environment)
  ☆42Updated 2 weeks ago
• MDIL-SNU / SIMPLE-NN
  SIMPLE-NN(SNU Interatomic Machine-learning PotentiaL packagE – version Neural Network)
  ☆47Updated 2 years ago
• aboys-cb / NepTrainKit
  NEP训练可视化
  ☆14Updated this week
• sissaschool / sportran
  A code to estimate transport coefficients from the cepstral analysis of a (multi)variate current stationary time series -- [FKA "thermoce…
  ☆41Updated 9 months ago
• freitas-rodrigo / FreeEnergyLAMMPS
  Examples demonstrating how to reproduce the results in the paper.
  ☆49Updated 2 weeks ago
• MaterSim / PyXtal_FF
  Machine Learning Interatomic Potential Predictions
  ☆86Updated 9 months ago
• ICAMS / calphy
  A Python library and command line interface for automated free energy calculations
  ☆71Updated 3 weeks ago
• henniggroup / VASPsol
  Solvation model for the plane wave DFT code VASP.
  ☆136Updated 4 months ago
• QuantumLab-ZY / HamEPC
  A machine learning workflow for calculating the electron-phonon coupling (EPC)
  ☆15Updated last month
• QijingZheng / Hefei-NAMD
  ab-initio nonadiabatic molecular dynamics program
  ☆98Updated 6 months ago
• SSCHAcode / python-sscha
  The python implementation of the Stochastic Self-Consistent Harmonic Approximation (SSCHA).
  ☆55Updated 2 weeks ago
• MarsalekGroup / aml
  A... M... L...
  ☆47Updated 2 years ago
• FourPhonon / FourPhonon
  An extension module to ShengBTE for computing four-phonon scattering rates and thermal conductivity
  ☆62Updated 7 months ago
• Angel-Jia / VASP-script
  ☆111Updated 5 years ago
• QuantumLab-ZY / HamGNN
  An E(3) equivariant Graph Neural Network for predicting electronic Hamiltonian matrix
  ☆63Updated last week
• ttadano / alamode
  Ab initio simulator for thermal transport and lattice anharmonicity
  ☆139Updated last week
• eminamitani / thermal_conductivity_code
  Allen-Feldman thermal conductivity compatible to GULP implementation
  ☆17Updated 3 weeks ago