Alternatives and similar repositories for skprogs

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

• zglan / JADE-NAMD
  JADE-NAMD: An package for the on-the-fly nonadiabatic molecular dynamics simulation
  ☆18Updated 4 years ago
• gaox-qd / pysoc
  PySOC: python+fortran, spin-orbit coupling, LR-TD-DFT, TDA, TD-DFTB, Gaussian 09, DFTB+
  ☆41Updated last year
• utf / pymlff
  A lightweight python package for reading and writing VASP ML_AB files
  ☆35Updated 3 months ago
• Quantum-Dynamics-Hub / libra-code
  ☆51Updated 2 weeks ago
• Lyle-zhang / Amesp
  Amateurish molecular electronic structure program.(for linux)
  ☆23Updated 8 years ago
• QijingZheng / VaspVib2XSF
  Visualize vibrational modes from VASP calculations
  ☆41Updated 5 months ago
• SMTG-Bham / surfaxe
  Dealing with slabs for first principles calculations of surfaces
  ☆63Updated last year
• LePingKYXK / Velocity-ACF
  Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).
  ☆26Updated 2 years ago
• usnistgov / tb3py
  TB3Py: Two- and three-body tight-binding calculations for materials
  ☆18Updated 8 months ago
• SMTG-Bham / easyunfold
  Band structure unfolding made easy!
  ☆53Updated 2 weeks ago
• rashidrafeek / Quantum-ESPRESSO-scripts
  Python scripts to postprocess Quantum Espresso calclations.
  ☆18Updated 5 years ago
• zishengz / gocia
  Global Optimizer for Clusters, Interfaces, and Adsorbates
  ☆28Updated 3 months ago
• blevine37 / pySpawn17
  A python package for performing full multiple spawning nonadiabatic molecular dynamics simulations
  ☆23Updated 4 months ago
• felixplasser / theodore-qc
  TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis
  ☆33Updated 3 months ago
• jrschmidt2 / periodic-NBO
  ☆36Updated 5 years ago
• JonathanSemelak / VDOS
  This Python script, get_VDOS.py, is designed to calculate the Vibrational Density of States (VDOS) from molecular dynamics trajectory fil…
  ☆13Updated last year
• compchem-cybertraining / Tutorials_Libra
  Tutorials showcasing various capabilities of Libra
  ☆23Updated 2 weeks ago
• JMSkelton / ModeMap
  A set of tools for mapping and analysing the potential-energy surfaces along phonon modes.
  ☆43Updated last year
• andreagrisafi / SALTED
  Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)
  ☆38Updated 2 weeks ago
• QijingZheng / VaspPoscarMayavi
  Use 3D visualization software Mayavi to visualize VASP POSCAR file.
  ☆32Updated last year
• dev-zero / cp2k-tools
  DEPRECATED: Simple python scripts to somehow mangle CP2K output and generate some input
  ☆26Updated 6 years ago
• aiidateam / aiida-cp2k
  The CP2K plugin for the AiiDA workflow and provenance engine.
  ☆24Updated 2 months ago
• MDIL-SNU / SIMPLE-NN
  SIMPLE-NN(SNU Interatomic Machine-learning PotentiaL packagE – version Neural Network)
  ☆47Updated 3 years ago
• WatsonGroupTCD / Occupation-matrix-control-in-VASP
  Occupation matrix control modification VASP
  ☆49Updated 5 years ago
• zadorlab / pynta
  Pynta - an automated workflow for reaction path exploration on metallic surfaces
  ☆39Updated this week
• Chengcheng-Xiao / Periodic_NBO
  Natural Bond Orbital algorithm to handle systems characterized by periodic symmetry
  ☆20Updated 3 years ago
• sozykinsa / GUI4dft
  GUI4dft - first free SIESTA oriented GUI
  ☆25Updated last week
• caizefeng / deltaspin
  A self-adaptive spin-constraining scheme based on cDFT, operating as an extension to VASP
  ☆29Updated 7 months ago
• rehnd / VASP-plot-modes
  Tool for plotting modes generated by DFPT calculations (IBRION=7 or 8) in VASP
  ☆32Updated last year
• stochasticGW / stochasticGW
  Open-source stochastic GW software
  ☆13Updated last month