Gaussian and Lorentzian smearing of simulated spectra
☆44Oct 8, 2024Updated last year
Alternatives and similar repositories for galore
Users that are interested in galore are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Dealing with slabs for first principles calculations of surfaces☆70Sep 17, 2023Updated 2 years ago
- Toolkit for visualizing phase stability and defects diagrams from DFT calculations of multicomponent materials.☆19Feb 20, 2024Updated 2 years ago
- A python package to compute zero-field-splitting tensors for molecules and spin quantum bits in semiconductors.☆14Mar 30, 2020Updated 6 years ago
- Python Package to Calculate IR Intensities from the Dipole Approximation with Phonopy and VASP☆31Aug 6, 2021Updated 4 years ago
- A crystallographic visualizer for Python, compatible with files from common softwares like Quantum ESPRESSO, VASP, CP2K, etc.☆22Oct 15, 2024Updated last year
- 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.
- Calculates various definitions of effective mass from the electronic bandstructure of a semiconductor.☆86May 11, 2026Updated last month
- Quick tools for materials chemistry☆19May 29, 2024Updated 2 years ago
- extract third order force constants from TDEP output☆10Jun 22, 2020Updated 5 years ago
- Defect structure-searching employing chemically-guided bond distortions☆125May 11, 2026Updated last month
- Code to analyse thermodynamics of alloys through the generalized quasi-chemical approximation (GQCA)☆15Oct 6, 2019Updated 6 years ago
- Generate isosurface from density data☆14May 21, 2026Updated 3 weeks ago
- Band alignment plotting tool☆27Mar 28, 2025Updated last year
- Defect analysis modules for pymatgen☆64Updated this week
- A set of tools for mapping and analysing the potential-energy surfaces along phonon modes.☆50May 6, 2024Updated 2 years ago
- 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.
- py-sc-fermi is a materials modelling code for calculating self-consistent Fermi energies and defect concentrations under thermodynamic eq…☆33Updated this week
- Tutorial files for alamode☆15Aug 6, 2024Updated last year
- Heavyweight plotting tools for ab initio calculations☆252Apr 9, 2026Updated 2 months ago
- Julia codes to play with Phonons☆24Nov 7, 2018Updated 7 years ago
- IRVSP: to obtain irreducible representations of electronic states in the VASP, Comput. Phys. Comm. 261, 107760 (2021). https://doi.org/10…☆133May 26, 2026Updated 2 weeks ago
- Python package for enhancing VASP AIMD simulations and analysis☆13Jul 1, 2025Updated 11 months ago
- A simple BASH script for extraction of infared intensities from DFPT calculation output by VASP code.☆26Apr 25, 2024Updated 2 years ago
- SLABCC: Total energy correction code for charged periodic slab models. Project is currently maintained at https://codeberg.org/meisam/sla…☆17Jan 28, 2025Updated last year
- Implementation for computing nonradiative recombination rates in semiconductors☆52Nov 6, 2025Updated 7 months ago
- Serverless GPU API endpoints on Runpod - Get Bonus Credits • AdSkip the infrastructure headaches. Auto-scaling, pay-as-you-go, no-ops approach lets you focus on innovating your application.
- CPLAP is a program designed to determine the thermodynamical stability of a material, and, if it is stable, to determine the ranges of th…☆20Oct 29, 2025Updated 7 months ago
- Band structure unfolding made easy!☆67Apr 28, 2026Updated last month
- 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
- Collective atomic modulation analysis with irreducible space-group representation☆18Jun 1, 2026Updated last week
- Library for Crystal Symmetry in Rust☆75Updated this week
- ☆31Dec 27, 2024Updated last year
- Pymatgen-based script to collect structural descriptors from many atomic structures.☆13Nov 29, 2025Updated 6 months ago
- doped is a Python software for the generation, pre-/post-processing and analysis of defect supercell calculations, implementing the defec…☆259Updated this week
- Thermodynamic Phase Diagram Generator☆60Mar 5, 2022Updated 4 years ago
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- Fermi surface generation, analysis and visualisation.☆101Jun 3, 2026Updated last week
- A tool for streamlining data analysis and visualisation for thermoelectrics and charge carrier transport in computational materials scien…☆55May 9, 2025Updated last year
- A Benchmarking Framework for Crystal GNNs☆21Jan 3, 2024Updated 2 years ago
- Python package to simulate differential absorption spectra of crystals from first principles☆33Dec 21, 2025Updated 5 months ago
- Online resource for introduction to crystallography at Imperial College London (MATE40004)☆14Nov 8, 2022Updated 3 years ago
- Electronic transport properties from first-principles calculations☆161May 25, 2026Updated 2 weeks ago
- Electron Density Plotter☆40Feb 6, 2025Updated last year