Alternatives and similar repositories for PyML:

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

• henniggroup / VASPsol
  Solvation model for the plane wave DFT code VASP.
  ☆148Updated 8 months ago
• materialsproject / workshop
  The Materials Project Workshop Curriculum
  ☆114Updated 2 years ago
• materialsvirtuallab / pymatgen-analysis-diffusion
  This add-on to pymatgen provides tools for analyzing diffusion in materials.
  ☆112Updated last week
• VASPsol / VASPsol
  ☆47Updated last year
• tobacco-mofs / tobacco_3.0
  ☆53Updated 3 years ago
• tamaswells / VASP_script
  Useful scripts for VASP
  ☆187Updated 3 years ago
• Chengcheng-Xiao / VASP_OPT_AXIS
  Fix lattice component(s) during relaxation in VASP
  ☆116Updated 3 years ago
• kmcos / kmcos
  Kinetic Monte Carlo of Systems (KMCOS): lattice based kinetic Monte Carlo with a python front-end and Fortran back-end.
  ☆20Updated 3 weeks ago
• ulissigroup / GASpy
  ☆67Updated 4 years ago
• chenggroup / new-comer-tutorial
  新生入学培训资料
  ☆18Updated 2 years ago
• tamaswells / XDATCAR_toolkit
  XDATCAR_toolkit- A tool for convert XDATCAR to PDB
  ☆57Updated 5 years ago
• hellozhaoming / FCP-vasp-ase
  ASE interface for fully constant potential with VASP
  ☆31Updated 5 months ago
• SMTG-Bham / doped
  doped is a Python software for the generation, pre-/post-processing and analysis of defect supercell calculations, implementing the defec…
  ☆170Updated 3 weeks ago
• Angel-Jia / VASP-script
  ☆117Updated 6 years ago
• robinzyb / cp2kdata
  cp2k postprocessing tools
  ☆65Updated last month
• Kaaiian / CBFV
  Tool to quickly create a composition-based feature vector
  ☆27Updated 3 years ago
• core-cof / CoRE-COF-Database
  ☆50Updated last year
• mogroupumd / aimd
  ☆41Updated 6 years ago
• MaginnGroup / PyLAT
  ☆108Updated 2 years ago
• penghao-xiao / Electrochemical-barrier
  ☆25Updated 2 years ago
• chenggroup / ai2-kit
  A toolkit featured artificial intelligence × ab initio for computational chemistry research.
  ☆60Updated 2 weeks ago
• tang070205 / tools
  Some scripts for gpumd and nep
  ☆27Updated this week
• SMTG-Bham / ShakeNBreak
  Defect structure-searching employing chemically-guided bond distortions
  ☆89Updated last month
• mbkumar / pycdt
  ☆49Updated 2 years ago
• avishart / CP2K_Editor
  CP2K Editor is a simple GUI for creating input files in the atomistic program CP2K. It is a easy and fast way to create the complex input…
  ☆53Updated 5 years ago
• zhangylch / REANN
  ☆57Updated 3 months ago
• bigd4 / PyNEP
  A python interface of NEP
  ☆50Updated 3 months ago
• yangjio4849 / TransOpt
  The package TransOpt makes it possible for VASP users to calculate electrical transport properties (Seebeck coefficients, electrical cond…
  ☆54Updated 2 years ago
• abelcarreras / DynaPhoPy
  Phonon anharmonicity analysis from molecular dynamics
  ☆122Updated 4 months ago
• ruihwang / MOF-CGCNN
  We developed a novel method, MOF-CGCNN, to efficiently and accurately predict the methane the volumetric uptakes at 65 bar for MOFs. Two …
  ☆17Updated 3 years ago