Utility for applying the distortion symmetry method.
☆28Feb 21, 2024Updated 2 years ago
Alternatives and similar repositories for DiSPy
Users that are interested in DiSPy are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Collective atomic modulation analysis with irreducible space-group representation☆18Updated this week
- An algorithm to match crystal structures atom-to-atom☆53Feb 27, 2023Updated 3 years ago
- Random symmetric initialization of crystals☆25Jan 6, 2018Updated 8 years ago
- The FPTE package is a collection of tools for finite pressure temperature elastic constants calculation. Features include, but are not l…☆17Jan 19, 2025Updated last year
- A general parser for VASP☆16Jul 14, 2026Updated last week
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- Generate symmetrized force constants☆29Jul 14, 2026Updated last week
- MAterials Simulation Toolkit for use with pymatgen☆17Feb 21, 2024Updated 2 years ago
- ☆16Apr 22, 2025Updated last year
- Python Topological Materials (pytopomat) is a code for easy, high-throughput analysis of topological materials.☆31May 17, 2021Updated 5 years ago
- A tool for finding optimized SQS structures tool written in C++☆74Updated this week
- extract third order force constants from TDEP output☆10Jun 22, 2020Updated 6 years ago
- Site-Occupancy Disorder (SOD)☆58Jul 8, 2026Updated 2 weeks ago
- Generating k-point grids with the best folding ratio or fewest irreducible k-points for a given density☆40Aug 12, 2024Updated last year
- Density functional theory workflows for finite temperature thermodynamics based on atomate workflows.☆10Feb 11, 2021Updated 5 years ago
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- Calculate 3rd order elastic constant.☆13Mar 23, 2025Updated last year
- Visualise lattice vibrations☆110Apr 4, 2026Updated 3 months ago
- Python interface for VASP☆99Updated this week
- SHRY (Suite for High-throughput generation of models with atomic substitutions implemented by python) is a tool for generating unique ord…☆15Feb 16, 2026Updated 5 months ago
- Automatic construction of wannier functions for any 3D transition metal based system with or without SOC☆15Feb 18, 2022Updated 4 years ago
- Python Materials Discovery Framework☆76Feb 2, 2024Updated 2 years ago
- ☆12Feb 28, 2020Updated 6 years ago
- This repository contains neccessary code to train AnisoNet, an equivariant graph neural network for predicting dielectric tensors of crys…☆14Feb 20, 2026Updated 5 months ago
- A modular Python framework for deploying, benchmarking, and analyzing state-of-the-art machine learning potentials and simulation workflo…☆26Jun 2, 2026Updated last month
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- Primer of crystal symmetry and space group☆17Jan 7, 2026Updated 6 months ago
- The program allows you to create regular structure supercell from cif file with partial occupancy and/or substitutions.☆109May 23, 2026Updated last month
- Analysis of quantum chemical interactions in molecules and solids.☆121Updated this week
- Data Science for Materials - Collection of Open Educational Resources☆17Jun 18, 2025Updated last year
- Genetic Algorithm for Structure and Phase Prediction☆20Aug 25, 2016Updated 9 years ago
- More efficient and faster version of pyscal☆31May 1, 2026Updated 2 months ago
- Phonons from ML force fields☆24Mar 22, 2026Updated 4 months ago
- ASE framework for Monte Carlo simulations with machine learned interatomic potentials☆27Jul 15, 2026Updated last week
- Band alignment plotting tool☆27Mar 28, 2025Updated last year
- End-to-end encrypted cloud storage - Proton Drive • AdSpecial offer: 40% Off Yearly / 80% Off First Month. Protect your most important files, photos, and documents from prying eyes.
- Corrections for formation energy and eigenvalues for charged defect simulations☆15Apr 18, 2023Updated 3 years ago
- A Python library to calculate elastic properties of materials.☆62Jul 23, 2025Updated 11 months ago
- Minimum-strain symmetrization of Bravais lattices☆18May 14, 2020Updated 6 years ago
- A collection of command line utilities for manipulating VASP input / outpu☆25Mar 4, 2022Updated 4 years ago
- Agent-based sequential learning software for materials discovery☆63Feb 7, 2024Updated 2 years ago
- python interface to isotropy☆17Aug 12, 2020Updated 5 years ago
- Description, readme and source-files for crystIT, a python based program to calculated complexity measures for crystal structures based o…☆16Dec 24, 2025Updated 6 months ago