Alternatives and similar repositories for HamEPC

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

• SMTG-Bham / ShakeNBreak
  Defect structure-searching employing chemically-guided bond distortions
  ☆111Updated 2 weeks ago
• atomly-materials-research-lab / GPTFF
  GPTFF allowing anyone to directly download and run the AI model in an out-of-the-box manner
  ☆65Updated 3 weeks ago
• Xiaoxun-Gong / DeepH-E3
  ☆112Updated 2 years ago
• hellozhaoming / FCP-vasp-ase
  ASE interface for fully constant potential with VASP
  ☆42Updated last year
• Tingliangstu / pySED
  To implement the phonon SED (spectral energy desity) method in 2010, phonon lifetime can be calculated.
  ☆48Updated 2 weeks ago
• VASPsol / VASPsol
  ☆75Updated 9 months ago
• kumagai-group / pydefect
  Python library for point-defect calculations in non-metallic solids based on first-principle calculations with the VASP code.
  ☆65Updated last month
• QijingZheng / Hefei-NAMD
  ab-initio nonadiabatic molecular dynamics program
  ☆116Updated last year
• QijingZheng / VaspVib2XSF
  Visualize vibrational modes from VASP calculations
  ☆45Updated 11 months ago
• tdep-developers / tdep
  The Temperature Dependent Effective Potentials (TDEP) code
  ☆96Updated last week
• jichunlian / disorder
  A code for generating irreducible site-occupancy configurations
  ☆53Updated 2 years ago
• aboys-cb / NepTrainKit
  NepTrainKit is a Python package for visualizing and manipulating training datasets for NEP.
  ☆110Updated last week
• abelcarreras / phonolammps
  LAMMPS interface for phonon calculations using phonopy
  ☆90Updated 2 months ago
• eminamitani / thermal_conductivity_code
  Allen-Feldman thermal conductivity compatible to GULP implementation
  ☆21Updated 9 months ago
• mbkumar / pycdt
  ☆62Updated 3 years ago
• QuantumLab-ZY / HamGNN
  An E(3) equivariant Graph Neural Network for predicting electronic Hamiltonian matrix
  ☆156Updated 2 weeks ago
• brucefan1983 / GPUMD-Tutorials
  Tutorials related to GPUMD
  ☆75Updated 2 weeks ago
• kavanase / vaspup2.0
  VASP Convergence Testing (for Energy & Dielectric Constants)
  ☆55Updated 2 months ago
• WeibinChu / CA-NAC
  Concentric Approximation - Non-adiabatic Coupling
  ☆25Updated last month
• simonverret / materials_data_api_scripts
  scripts to load all data from ICSD, Materials Project, and OQMD
  ☆68Updated 3 years ago
• SMTG-Bham / surfaxe
  Dealing with slabs for first principles calculations of surfaces
  ☆65Updated 2 years ago
• yuanyue-liu-group / CP-VASP
  ☆60Updated last year
• sliutheorygroup / UniPero
  ☆13Updated 10 months ago
• marcobn / PAOFLOW
  Utility to construct and operate on Hamiltonians from the Projections of DFT wfc on Atomic Orbital bases (PAO)
  ☆47Updated last month
• ICAMS / python-ace
  ☆101Updated last year
• caizefeng / deltaspin
  A self-adaptive spin-constraining scheme based on cDFT, operating as an extension to VASP
  ☆33Updated last year
• lucydot / effmass
  Calculates various definitions of effective mass from the electronic bandstructure of a semiconductor.
  ☆83Updated 8 months ago
• FourPhonon / Fourthorder
  In analogy with thirdorder.py in ShengBTE, Fourthorder.py is developed to calculate fourth-order interatomic force-constants (4th-IFCs). …
  ☆28Updated 2 years ago
• AdityaRoy-1996 / Phonopy_VESTA
  Export Eigenvectors from Phonopy format to VESTA
  ☆51Updated last year
• WatsonGroupTCD / Occupation-matrix-control-in-VASP
  Occupation matrix control modification VASP
  ☆53Updated 6 years ago