Files from the 2021 Soft Electronic Materials MRes Computational Workshop on Material Structure and Dynamics
☆15Nov 3, 2021Updated 5 years ago
Alternatives and similar repositories for 2021-SEM-MRes-MaterialStructureAndDynamics-ComputationalWorkshop
Users that are interested in 2021-SEM-MRes-MaterialStructureAndDynamics-ComputationalWorkshop are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Generate isosurface from density data☆15Sep 7, 2026Updated 2 months ago
- 高通量建立vasp模型和批量分析模型性质（High throughput VASP model and batch analysis model properties）☆13Aug 23, 2021Updated 5 years ago
- ☆12Oct 1, 2026Updated last month
- A unified package for post-processing optical properties of point defects from first principles calculation.☆12Jul 18, 2026Updated 3 months ago
- Package for creating and optimizing lattice matched and domain matched epitaxial interfaces.☆12Jan 6, 2025Updated last year
- 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.
- ☆11Dec 10, 2023Updated 2 years ago
- This code deals with MD trajectory from VASP. It calculates lattice parameters, RMSD, and coordination number and also generates .xyz out…☆11Oct 11, 2021Updated 5 years ago
- ☆14Sep 29, 2026Updated last month
- Graph neural network for predicting energy of known and hypothetical crystal structures☆10Jan 26, 2022Updated 4 years ago
- ☆22Aug 25, 2023Updated 3 years ago
- Postprocess the phonon spectra, phonon dos, atomic participation rate, mean square displacement, scattering rate, and energy cumulative …☆12Feb 27, 2021Updated 5 years ago
- XCFun: A library of exchange-correlation functionals with arbitrary-order derivatives☆63Nov 30, 2022Updated 3 years ago
- merges pymatgen, custodian, and FireWorks into a custom workflow for Materials Project☆25Jul 6, 2019Updated 7 years ago
- Onsager coefficients for interstitial and vacancy-mediated diffusion☆15Jan 31, 2025Updated last year
- AI Agents on DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- Program to determine the symmetry point group of a molecule (doesn't work with cubic groups).☆14May 18, 2018Updated 8 years ago
- Vizualisation of Atomic Contributions to Phonon Modes☆13Nov 6, 2024Updated 2 years ago
- VASP Electronic Structure Tool☆10May 11, 2021Updated 5 years ago
- Materials for the ML schools at IISC 2025☆14Jan 18, 2025Updated last year
- Input files for Batzner, S., Musaelian, A., Sun, L., Geiger, M., Mailoa, J. P., Kornbluth, M., ... & Kozinsky, B. (2021). E(3)-equivarian…☆16Jul 3, 2025Updated last year
- Useful tools integrated for VASP/Wannier90 interface☆13Aug 31, 2022Updated 4 years ago
- Lecture materials for: Ab initio methods in solid state physics.☆32Jan 4, 2026Updated 10 months ago
- Phonon dynamical structure factor calculation☆13Aug 11, 2023Updated 3 years ago
- python workflow for GW-BSE calculation☆32Jun 16, 2023Updated 3 years ago
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- Estimate the thermal conductivity using empirical models☆13Mar 19, 2021Updated 5 years ago
- A free and open platform for interactive benchmarking and simulations using machine learning interatomic potentials☆25Oct 14, 2026Updated 3 weeks ago
- python and bash scripts for setting up and post-processing of charged defects calculations☆13Apr 6, 2021Updated 5 years ago
- Python package for calculating thermodynamic potentials from first-principles calculations☆14Sep 16, 2026Updated last month
- A script for calculating Fermi-Softness.☆13Feb 17, 2022Updated 4 years ago
- Python Processing Tool for Vasp Ipnut/Output☆13Jul 6, 2023Updated 3 years ago
- Electron Transport (ELECTRA), open source code from the "GENESIS" project☆13Dec 3, 2025Updated 11 months ago
- Electron Density Plotter☆40Feb 6, 2025Updated last year
- Generating k-point grids with the best folding ratio or fewest irreducible k-points for a given density☆40Aug 12, 2024Updated 2 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.
- MOHA: MOlecular HAmiltonian☆15May 31, 2026Updated 5 months ago
- Repository for the 2023 ELLIS Machine Learning for Molecules Discovery workshop☆18Dec 7, 2023Updated 2 years ago
- Restructure single parabolic band(RSPB) model used for thermoelectricity☆11Jul 25, 2025Updated last year
- OpenRSP: open-ended response theory.☆17Aug 16, 2020Updated 6 years ago
- Building tight-binding model for generic twisted graphene☆13Aug 30, 2021Updated 5 years ago
- polypy - Analysis Tools for Solid State Molecular Dynamics and Monte Carlo Trajectories☆13Mar 4, 2021Updated 5 years ago
- Automatic construction of wannier functions for any 3D transition metal based system with or without SOC☆15Feb 18, 2022Updated 4 years ago