Alternatives and similar repositories for compmatscipy:

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

• usnistgov / tb3py
  TB3Py: Two- and three-body tight-binding calculations for materials
  ☆16Updated 3 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 this week
• 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
• LePingKYXK / Velocity-ACF
  Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).
  ☆21Updated last year
• CJBartel / TestStabilityML
  ☆27Updated last year
• lrcfmd / ElMD
  The Element Movers Distance for chemical composition similarity
  ☆32Updated 2 months ago
• mogroupumd / Topological_Analysis
  Topological analysis for Li local space, site, pathway in crystal structures
  ☆13Updated 4 years ago
• flokno / tools.tdep
  ☆16Updated 3 weeks ago
• skelton-group / Phono3py-Power-Tools
  Tools for Phono(3)py power users.
  ☆31Updated last year
• janosh / ffonons
  Phonons from ML force fields
  ☆17Updated last week
• SMTG-Bham / easyunfold
  Band structure unfolding made easy!
  ☆45Updated this week
• dakarhanek / VASP-infrared-intensities
  A simple BASH script for extraction of infared intensities from DFPT calculation output by VASP code.
  ☆23Updated 8 months ago
• ldwillia / SL3ME
  A Python3 implementation of the Spectroscopic Limited Maximum Efficiency (SLME) analysis of solar absorbers
  ☆28Updated 2 years ago
• SMTG-Bham / surfaxe
  Dealing with slabs for first principles calculations of surfaces
  ☆59Updated last year
• 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
• Sassafrass6 / XtraCrysPy
  A crystallographic visualizer for Python, compatible with files from common softwares like Quantum ESPRESSO, VASP, CP2K, etc.
  ☆18Updated 3 months ago
• SMTG-Bham / galore
  Gaussian and Lorentzian smearing of simulated spectra
  ☆38Updated 3 months ago
• lucydot / vesta_vectors
  A Python 3 script to visualise atomic displacement using the Vesta file format
  ☆16Updated 4 years ago
• tdep-developers / tdep-tutorials
  TDEP Tutorials
  ☆24Updated last month
• autoatml / autoplex
  Code for automated fitting of machine learned interatomic potentials.
  ☆61Updated last week
• masayoshi-ogura / HDNNP
  high dimensional neural network potential
  ☆21Updated 2 years ago
• xtalopt / randSpg
  Random symmetric initialization of crystals
  ☆20Updated 7 years ago
• deepmaterials / slmat
  SLMat: ServerLess Materials Design Toolkit, Preprint: https://doi.org/10.26434/chemrxiv-2024-fqq27
  ☆16Updated this week
• utf / pymlff
  A lightweight python package for reading and writing VASP ML_AB files
  ☆34Updated last year
• r2stanton / pyrovskite
  A software package for the high throughput construction, analysis, and featurization of two- and three-dimensional perovskite systems.
  ☆23Updated 4 months ago
• MDIL-SNU / AMP2
  ☆20Updated last year
• dgehringer / sqsgenerator
  A command line tool written in Python/C++ for finding optimized SQS structures
  ☆41Updated last week
• GKieslich / crystIT
  Description, readme and source-files for crystIT, a python based program to calculated complexity measures for crystal structures based o…
  ☆13Updated 11 months 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 9 months ago
• lrcfmd / ICSDClient
  A python library for accessing the ICSD API Client. Under no affiliation with Fitz-Karlsruhe, please see https://icsd.fiz-karlsruhe.de/in…
  ☆17Updated last month