Computational experiments using SMACT for materials design
☆11Jul 3, 2020Updated 6 years ago
Alternatives and similar repositories for SMACT_workflows
Users that are interested in SMACT_workflows are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- A collection of tips, scripts, tools, and files to enable a better workflow for phonon calculations using VASP and phonopy.☆35Aug 19, 2022Updated 4 years ago
- Blender extensions for illustrations of phonons☆71Mar 6, 2019Updated 7 years ago
- Multi-Threaded Bader Charge Partitioning☆18Mar 17, 2026Updated 7 months ago
- Script to generate distorted perovskite structures☆13Feb 10, 2024Updated 2 years ago
- ☆18Sep 12, 2023Updated 3 years ago
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- MatAgent: A generative framework for interpretable and targeted inorganic materials design using diffusion-based generation, property pre…☆22Dec 11, 2025Updated 10 months ago
- ab-Initio Configuration Sampling tool kit (abICS)☆20Oct 6, 2026Updated 3 weeks ago
- A collection of files related to machine learning force fields☆25Oct 25, 2023Updated 3 years ago
- Python package to aid materials design and informatics☆148Updated this week
- Python package to interact with high-dimensional representations of the chemical elements☆52Oct 4, 2026Updated 3 weeks ago
- ATCNN models☆11Sep 13, 2026Updated last month
- SUEWS that speaks Python☆13Feb 18, 2023Updated 3 years ago
- A general forcefield for phonon properties of metal-organic frameworks☆13Sep 13, 2020Updated 6 years ago
- A collection of structures, force constants and phonon data obtained from first-principles calculations☆40Sep 13, 2020Updated 6 years ago
- Simple, predictable pricing with DigitalOcean hosting • AdAlways know what you'll pay with monthly caps and flat pricing. Enterprise-grade infrastructure trusted by 600k+ customers.
- MD2D: a python module for accurate determination of diffusion coefficient from molecular dynamics☆22Feb 17, 2023Updated 3 years ago
- Python package to analyse electron density & electrostatic potential grids☆92Jan 10, 2026Updated 9 months ago
- Interface for Non-Adiabatic Quantum mechanics/molecular mechanics in Solvent☆10Feb 10, 2026Updated 8 months ago
- Code to analyse thermodynamics of alloys through the generalized quasi-chemical approximation (GQCA)☆15Oct 6, 2019Updated 7 years ago
- Deep-Learning-to-find-Superconductors☆12Jan 13, 2021Updated 5 years ago
- Graphic user interface (GUI) for the battery database.☆16Feb 10, 2023Updated 3 years ago
- Monte Carlo codes to simulate polar domains in hybrid perovskite solar cells☆18May 24, 2019Updated 7 years ago
- Wyckoff Inorganic Crystal Generator Framework☆29Mar 7, 2025Updated last year
- k-Bags Convolutional Neural Network☆11Jun 8, 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.
- Julia codes to play with Phonons☆25Nov 7, 2018Updated 7 years ago
- Electron diffraction contrast image simulations based on the Howie-Whelan equations☆10Jan 25, 2021Updated 5 years ago
- Converts (most) CIF files to VASP's POSCAR format☆23May 27, 2011Updated 15 years ago
- Evaluate various supervised learning methods to predict cohesive energies of solids (kernel ridge regression is the best)☆11Jul 18, 2014Updated 12 years ago
- A collection of tips, scripts, tools and files to improve your workflow, or simply help you start with ab initio Molecular Dynamics (AIMD…☆29May 25, 2023Updated 3 years ago
- JARVIS-Tools: an open-source software package for data-driven atomistic materials design. Publications: https://scholar.google.com/citati…☆16Aug 26, 2026Updated 2 months ago
- Course on topology in condensed matter☆10Apr 19, 2016Updated 10 years ago
- MaterialsCoord: infrastructure to benchmark crystal structure coordination algorithms☆21Mar 13, 2023Updated 3 years ago
- Jupyter notebooks and data for our Chemistry of Materials article "Data-driven First Principles Methods for the Study and Design of Alkal…☆12Oct 1, 2020Updated 6 years 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.
- ☆11Dec 10, 2023Updated 2 years ago
- A JSON based lattice file format☆12Jul 9, 2021Updated 5 years ago
- Density Functional Theory with Finite Difference and Lagrange Function Basis Sets☆14Oct 29, 2015Updated 11 years ago
- Menagerie of generative AI models for materials design☆15Nov 11, 2025Updated 11 months ago
- FDMNES☆11Jan 28, 2021Updated 5 years ago
- PyTao is Python interface for Tao, which is based on the Bmad subroutine library for relativistic charged–particle and X-ray simulations …☆12Oct 20, 2026Updated last week
- rNets: A standalone package to visualize reaction networks☆17Oct 18, 2024Updated 2 years ago