materialsvirtuallab / snap

Related projects: ⓘ

• gcmt-group / sod
  Site-Occupation Disorder
  ☆35Updated 10 months ago
• mogroupumd / aimd
  ☆40Updated 6 years ago
• mbkumar / pycdt
  ☆44Updated 2 years ago
• oekosheri / GB_code
  A grain boundary generation code
  ☆55Updated last year
• freitas-rodrigo / FreeEnergyLAMMPS
  Examples demonstrating how to reproduce the results in the paper.
  ☆47Updated 2 years ago
• c-niu / sqs2poscar
  A c++ code to convert bestsqs.out from mcsqs (ATAT) to POSCAR for VASP.
  ☆26Updated 8 years ago
• abelcarreras / phonolammps
  LAMMPS interface for phonon calculations using phonopy
  ☆83Updated 3 weeks ago
• JMSkelton / ModeMap
  A set of tools for mapping and analysing the potential-energy surfaces along phonon modes.
  ☆37Updated 4 months ago
• sissaschool / sportran
  A code to estimate transport coefficients from the cepstral analysis of a (multi)variate current stationary time series -- [FKA "thermoce…
  ☆41Updated 7 months ago
• QijingZheng / VASP_XDATCAR
  A python class for parsing VASP XDATCAR from molecular dynamics
  ☆22Updated last week
• SMTG-Bham / ThermoParser
  A tool for streamlining data analysis and visualisation for thermoelectrics and charge carrier transport in computational materials scien…
  ☆41Updated last month
• potfit / potfit
  potfit force-matching code
  ☆33Updated 6 months ago
• henniggroup / GASP-python
  Genetic algorithm for structure and phase prediction interfaced to GULP, LAMMPS and VASP.
  ☆56Updated 11 months ago
• Asif-Iqbal-Bhatti / High-Entropy-Alloys
  Generate random alloys and compute various properties
  ☆42Updated 3 months ago
• yangjio4849 / TransOpt
  The package TransOpt makes it possible for VASP users to calculate electrical transport properties (Seebeck coefficients, electrical cond…
  ☆49Updated 2 years ago
• materials / mint
  Materials Interface: methods in computational materials science
  ☆25Updated 7 years ago
• eminamitani / thermal_conductivity_code
  Allen-Feldman thermal conductivity compatible to GULP implementation
  ☆17Updated 5 months ago
• LePingKYXK / Velocity-ACF
  Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).
  ☆19Updated last year
• keeeto / VASP-Elastic
  Extracts full elastic tensor from VASP OUTCAR and calculates some useful quantities
  ☆24Updated 8 years ago
• tdep-developers / tdep
  The Temperature Dependent Effective Potentials (TDEP) code
  ☆54Updated this week
• bjmorgan / vasppy
  A Python suite for manipulating VASP input and output
  ☆44Updated 2 months ago
• pipidog / DFTtoolbox
  A toolbox for quickly build inputs and analyze results of DFT codes
  ☆38Updated last year
• abelcarreras / DynaPhoPy
  Phonon anharmonicity analysis from molecular dynamics
  ☆112Updated last month
• WatsonGroupTCD / Occupation-matrix-control-in-VASP
  Occupation matrix control modification VASP
  ☆39Updated 5 years ago
• kavanase / vaspup2.0
  VASP Convergence Testing (for Energy & Dielectric Constants)
  ☆42Updated 5 months ago
• QijingZheng / VaspVib2XSF
  Visualize vibrational modes from VASP calculations
  ☆35Updated last year
• kumagai-group / pydefect
  Python library for point-defect calculations in non-metallic solids based on first-principle calculations with the VASP code.
  ☆46Updated 4 months ago
• tamaswells / XDATCAR_toolkit
  XDATCAR_toolkit- A tool for convert XDATCAR to PDB
  ☆49Updated 5 years ago
• SSCHAcode / python-sscha
  The python implementation of the Stochastic Self-Consistent Harmonic Approximation (SSCHA).
  ☆55Updated 3 months ago
• EfremBraun / calc-ir-spectra-from-lammps
  This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.
  ☆46Updated 6 years ago