Alternatives and similar repositories for compmatscipy:

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

• ninarina12 / phononDoS_tutorial
  Code repository for a tutorial based on the "Direct prediction of phonon density of states with Euclidean neural networks"
  ☆27Updated last year
• usnistgov / tb3py
  TB3Py: Two- and three-body tight-binding calculations for materials
  ☆16Updated 4 months ago
• Sassafrass6 / XtraCrysPy
  A crystallographic visualizer for Python, compatible with files from common softwares like Quantum ESPRESSO, VASP, CP2K, etc.
  ☆18Updated 4 months ago
• bjmorgan / py-sc-fermi
  py-sc-fermi is a materials modelling code for calculating self-consistent Fermi energies and defect concentrations under thermodynamic eq…
  ☆25Updated last month
• deepmaterials / slmat
  SLMat: ServerLess Materials Design Toolkit, Preprint: https://doi.org/10.26434/chemrxiv-2024-fqq27
  ☆17Updated last month
• CJBartel / TestStabilityML
  ☆27Updated last year
• lrcfmd / ElMD
  The Element Movers Distance for chemical composition similarity
  ☆33Updated 3 months ago
• SMTG-Bham / easyunfold
  Band structure unfolding made easy!
  ☆45Updated last week
• mogroupumd / Topological_Analysis
  Topological analysis for Li local space, site, pathway in crystal structures
  ☆13Updated 5 years ago
• skelton-group / Phono3py-Power-Tools
  Tools for Phono(3)py power users.
  ☆32Updated last year
• lucydot / vesta_vectors
  A Python 3 script to visualise atomic displacement using the Vesta file format
  ☆17Updated 4 years ago
• utf / pymlff
  A lightweight python package for reading and writing VASP ML_AB files
  ☆34Updated last week
• MDIL-SNU / AMP2
  ☆20Updated last year
• tdep-developers / tdep-tutorials
  TDEP Tutorials
  ☆24Updated 2 months ago
• janosh / ffonons
  Phonons from ML force fields
  ☆17Updated last month
• gabkrenzer / vaspMD
  A collection of tips, scripts, tools and files to improve your workflow, or simply help you start with ab initio Molecular Dynamics (AIMD…
  ☆20Updated last year
• dakarhanek / VASP-infrared-intensities
  A simple BASH script for extraction of infared intensities from DFPT calculation output by VASP code.
  ☆23Updated 9 months ago
• InWonYeu / interphon
  Interfacial Phonon code
  ☆25Updated 2 years ago
• gabkrenzer / PhononFlow
  A collection of tips, scripts, tools, and files to enable a better workflow for phonon calculations using VASP and phonopy.
  ☆31Updated 2 years ago
• xtalopt / randSpg
  Random symmetric initialization of crystals
  ☆20Updated 7 years ago
• DefAP / defap
  DefAP is a program developed to facilitate the exploration of a material's defect chemistry. A large number of features are provided and …
  ☆20Updated 11 months ago
• SINGROUP / VASP
  Scripts for analyzing VASP output and preparing VASP input, especially for NEB calculations.
  ☆19Updated 6 years ago
• rashidrafeek / Quantum-ESPRESSO-scripts
  Python scripts to postprocess Quantum Espresso calclations.
  ☆18Updated 4 years ago
• MaterSim / CMS
  Some ongoing projects in Zhu's group
  ☆27Updated 10 months ago
• dimonaks / siman
  Manager for first-principles calculations
  ☆17Updated last week
• SMTG-Bham / surfaxe
  Dealing with slabs for first principles calculations of surfaces
  ☆61Updated last year
• ldwillia / SL3ME
  A Python3 implementation of the Spectroscopic Limited Maximum Efficiency (SLME) analysis of solar absorbers
  ☆28Updated 3 years ago
• r2stanton / pyrovskite
  A software package for the high throughput construction, analysis, and featurization of two- and three-dimensional perovskite systems.
  ☆24Updated 5 months ago
• kylebystrom / pawpyseed
  Parallel C/Python package for numerical analysis of PAW DFT wavefunctions
  ☆32Updated 3 years ago
• flokno / tools.tdep
  ☆18Updated 2 months ago