Collective atomic modulation analysis with irreducible space-group representation
☆18Aug 25, 2026Updated this week
Alternatives and similar repositories for spgrep-modulation
Users that are interested in spgrep-modulation are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Useful tools integrated for VASP/Wannier90 interface☆13Aug 31, 2022Updated 3 years ago
- This repository contains neccessary code to train AnisoNet, an equivariant graph neural network for predicting dielectric tensors of crys…☆14Feb 20, 2026Updated 6 months ago
- 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☆59Updated this week
- Bare Metal GPUs on DigitalOcean Gradient AI • AdPurpose-built for serious AI teams training foundational models, running large-scale inference, and pushing the boundaries of what's possible.
- bands4vasp -- post processing package for the analysis of unfolded eigenstates in VASP, and much more: band structures, 2D and 3D Fermi s…☆16May 18, 2026Updated 3 months ago
- ☆12Mar 16, 2021Updated 5 years ago
- Python Package to Calculate IR Intensities from the Dipole Approximation with Phonopy and VASP☆31Aug 6, 2021Updated 5 years ago
- Python program for analyzing the output files of phonopy.☆15Sep 14, 2021Updated 4 years ago
- Python package for calculating thermodynamic potentials from first-principles calculations☆14Dec 22, 2023Updated 2 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☆26Dec 28, 2022Updated 3 years ago
- Simmate: a full-stack framework for chemistry research.☆37Aug 21, 2026Updated last week
- Primer of crystal symmetry and space group☆17Jan 7, 2026Updated 7 months 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 the required k-point density from the input geometry for periodic quantum chemistry calculations☆23Nov 8, 2022Updated 3 years ago
- Library for Crystal Symmetry in Rust☆77Updated this week
- Ab-initio Interface Materials Simulation Project for Grain Boundaries (AIMSGB)☆74Mar 15, 2024Updated 2 years ago
- calculate chemical bond strength in solids, surfaces and molecules☆24Sep 6, 2025Updated 11 months 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
- Visualizations☆14Jan 10, 2022Updated 4 years ago
- IRVSP: to obtain irreducible representations of electronic states in the VASP, Comput. Phys. Comm. 261, 107760 (2021). https://doi.org/10…☆137May 26, 2026Updated 3 months ago
- Toolkit for visualizing phase stability and defects diagrams from DFT calculations of multicomponent materials.☆19Feb 20, 2024Updated 2 years ago
- Local Environment-based Atomic Features☆13Dec 19, 2024Updated last year
- 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.
- Some ongoing projects in Zhu's group☆27Mar 31, 2024Updated 2 years ago
- Magnetic critical temperature Calculator☆18Apr 2, 2024Updated 2 years ago
- Gaussian and Lorentzian smearing of simulated spectra☆46Oct 8, 2024Updated last year
- Phonons from ML force fields☆24Mar 22, 2026Updated 5 months ago
- Alchemical machine learning interatomic potentials☆38Nov 8, 2024Updated last year
- Repository for 2022 Summer DFT for Catalysis i-CoMSE workshop☆14Jul 13, 2023Updated 3 years ago
- Some tutorial-style examples for validating machine-learned interatomic potentials☆35Dec 4, 2023Updated 2 years ago
- Converts the VASP WAVECAR to UNK files for wannier90.☆25Jun 9, 2020Updated 6 years ago
- The python implementation of the Stochastic Self-Consistent Harmonic Approximation (SSCHA).☆83Aug 2, 2026Updated 3 weeks ago
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- An interface for ELK-Wannier90 calculations☆16Oct 13, 2020Updated 5 years ago
- Equitrain: A Unified Framework for Training and Fine-tuning Machine Learning Interatomic Potentials☆30Updated this week
- Python interface for VASP☆100Updated 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 6 months ago
- Generate symmetrized force constants☆30Updated this week
- Automatic generation of crystal structure descriptions.☆142Jun 15, 2026Updated 2 months ago
- A Benchmarking Framework for Crystal GNNs☆22Jan 3, 2024Updated 2 years ago