Alternatives and similar repositories for scripts:

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

• MaterSim / CMS
  Some ongoing projects in Zhu's group
  ☆27Updated 9 months ago
• compchem-cybertraining / Tutorials_Libra
  Tutorials showcasing various capabilities of Libra
  ☆21Updated 5 months ago
• ajjackson / mctools
  Quick tools for materials chemistry
  ☆15Updated 7 months ago
• dev-zero / cp2k-tools
  DEPRECATED: Simple python scripts to somehow mangle CP2K output and generate some input
  ☆25Updated 5 years ago
• Sassafrass6 / XtraCrysPy
  A crystallographic visualizer for Python, compatible with files from common softwares like Quantum ESPRESSO, VASP, CP2K, etc.
  ☆18Updated 3 months ago
• MDIL-SNU / AMP2
  ☆20Updated last year
• utf / pymlff
  A lightweight python package for reading and writing VASP ML_AB files
  ☆34Updated last year
• rashidrafeek / Quantum-ESPRESSO-scripts
  Python scripts to postprocess Quantum Espresso calclations.
  ☆18Updated 4 years ago
• smutao / PyVibMS
  A PyMOL plugin for visualizing vibrations in molecules and solids
  ☆41Updated 3 months ago
• usnistgov / tb3py
  TB3Py: Two- and three-body tight-binding calculations for materials
  ☆16Updated 3 months ago
• LePingKYXK / Velocity-ACF
  Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).
  ☆21Updated last year
• atomisticnet / xas-tools
  Tools related to X-ray absorption spectroscopy (XAS)
  ☆18Updated 6 months ago
• zishengz / gocia
  Global Optimizer for Clusters, Interfaces, and Adsorbates
  ☆18Updated 2 months ago
• icomse / DFT_summer_2022
  Repository for 2022 Summer DFT for Catalysis i-CoMSE workshop
  ☆13Updated last year
• MahdiDavari / FPTE
  The FPTE package is a collection of tools for finite pressure temperature elastic constants calculation. Features include, but are not l…
  ☆15Updated this week
• tyst3273 / pynamic-structure-factor
  python code to calculate inelastic-neutron-scattering dynamic structure factor, S(Q,w), from molecular dynamics trajectories using parall…
  ☆17Updated 3 months ago
• Andrew-S-Rosen / mof_screen
  High-throughput DFT of MOFs using ASE/VASP
  ☆26Updated last year
• jochym / abinitio-methods
  Lecture materials for: Ab initio methods in solid state physics.
  ☆21Updated last month
• maise-guide / maise
  MAISE Module for Ab Initio Structure Evolution (MAISE)
  ☆33Updated 6 months ago
• dilkins / TENSOAP
  Public repository for symmetry-adapted Gaussian Process Regression (SA-GPR)
  ☆20Updated 5 months ago
• humeniuka / DFTBaby
  software package for tight-binding DFT calculations on ground and excited states of molecules
  ☆9Updated 4 years ago
• flokno / tools.tdep
  ☆16Updated 3 weeks ago
• zorkzou / UniMoVib
  a unified interface for molecular harmonic vibrational frequency calculations
  ☆30Updated 5 months ago
• dakarhanek / VASP-infrared-intensities
  A simple BASH script for extraction of infared intensities from DFPT calculation output by VASP code.
  ☆23Updated 8 months ago
• r2stanton / pyrovskite
  A software package for the high throughput construction, analysis, and featurization of two- and three-dimensional perovskite systems.
  ☆23Updated 4 months ago
• 999938825 / easyvasp
  高通量建立vasp模型和批量分析模型性质（High throughput VASP model and batch analysis model properties）
  ☆12Updated 3 years ago
• lyg-ucl / md2d
  MD2D: a python module for accurate determination of diffusion coefficient from molecular dynamics
  ☆21Updated last year
• jmsolano / denstoolkit
  DensToolKit is a suite of programs for analyzing the molecular electron density (ρ) and several fields derived from it. DTK also include…
  ☆13Updated last month
• kmu / cif2cell
  cif2cell compatible with Python 3+
  ☆11Updated 2 years ago
• frankNiessen / ASE_VASP_automation
  Automation of VASP DFT workflows with ASE - application scripts
  ☆12Updated last year