Collective atomic modulation analysis with irreducible space-group representation
☆18Mar 10, 2026Updated last week
Alternatives and similar repositories for spgrep-modulation
Users that are interested in spgrep-modulation are comparing it to the libraries listed below
Sorting:
- Useful tools integrated for VASP/Wannier90 interface☆12Aug 31, 2022Updated 3 years ago
- Python program for analyzing the output files of phonopy.☆14Sep 14, 2021Updated 4 years ago
- This repository contains neccessary code to train AnisoNet, an equivariant graph neural network for predicting dielectric tensors of crys…☆13Feb 20, 2026Updated last month
- Random symmetric initialization of crystals☆25Jan 6, 2018Updated 8 years ago
- Code repository for a tutorial based on the "Direct prediction of phonon density of states with Euclidean neural networks"☆31Nov 11, 2023Updated 2 years ago
- On-the-fly generator of space-group irreducible representations☆56Updated this week
- bands4vasp -- post processing package for the analysis of unfolded eigenstates in VASP, and much more: band structures, 2D and 3D Fermi s…☆14Jul 30, 2025Updated 7 months ago
- Python Package to Calculate IR Intensities from the Dipole Approximation with Phonopy and VASP☆29Aug 6, 2021Updated 4 years ago
- Utility for applying the distortion symmetry method.☆28Feb 21, 2024Updated 2 years ago
- Unfolding the band structure of a supercell obtained with VASP☆25Dec 28, 2022Updated 3 years ago
- Simmate: a full-stack framework for chemistry research.☆36Updated this week
- Python package for calculating thermodynamic potentials from first-principles calculations☆14Dec 22, 2023Updated 2 years ago
- ☆11Mar 16, 2021Updated 5 years ago
- Equitrain: A Unified Framework for Training and Fine-tuning Machine Learning Interatomic Potentials☆11Jan 28, 2026Updated last month
- Calculate the required k-point density from the input geometry for periodic quantum chemistry calculations☆23Nov 8, 2022Updated 3 years ago
- This module uses Crystal Structure Prototype Database (CSPD) to generate a list of crystal structures for the system defined by user.☆19Feb 7, 2019Updated 7 years ago
- The python implementation of the Stochastic Self-Consistent Harmonic Approximation (SSCHA).☆73Feb 20, 2026Updated last month
- calculate chemical bond strength in solids, surfaces and molecules☆24Sep 6, 2025Updated 6 months ago
- Ab-initio Interface Materials Simulation Project for Grain Boundaries (AIMSGB)☆71Mar 15, 2024Updated 2 years ago
- IRVSP: to obtain irreducible representations of electronic states in the VASP, Comput. Phys. Comm. 261, 107760 (2021). https://doi.org/10…☆124Oct 23, 2022Updated 3 years ago
- Visualizations☆14Jan 10, 2022Updated 4 years ago
- Local Environment-based Atomic Features☆13Dec 19, 2024Updated last year
- A phonon irreducible representations calculator☆22Apr 11, 2024Updated last year
- Some ongoing projects in Zhu's group☆28Mar 31, 2024Updated last year
- Toolkit for visualizing phase stability and defects diagrams from DFT calculations of multicomponent materials.☆19Feb 20, 2024Updated 2 years ago
- Alchemical machine learning interatomic potentials☆34Nov 8, 2024Updated last year
- Gaussian and Lorentzian smearing of simulated spectra☆44Oct 8, 2024Updated last year
- Tutorial files for alamode☆13Aug 6, 2024Updated last year
- Some tutorial-style examples for validating machine-learned interatomic potentials☆34Dec 4, 2023Updated 2 years ago
- Repository for 2022 Summer DFT for Catalysis i-CoMSE workshop☆14Jul 13, 2023Updated 2 years ago
- Generative materials benchmarking metrics, inspired by guacamol and CDVAE.☆40Jun 1, 2024Updated last year
- A Python library for reading and writing Wannier90 files☆17May 30, 2024Updated last year
- Magnetic critical temperature Calculator☆18Apr 2, 2024Updated last year
- URL links to phonondb data☆34Feb 16, 2026Updated last month
- A Benchmarking Framework for Crystal GNNs☆21Jan 3, 2024Updated 2 years ago
- Python interface for VASP☆92Mar 11, 2026Updated last week
- Use time-splits for Materials Project entries for generative modeling benchmarking.☆12Mar 12, 2026Updated last week
- VASP - Localized Orbital Locator + Electron Localizability Indicator☆18Dec 18, 2022Updated 3 years ago
- ☆21Dec 19, 2024Updated last year