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 3 years ago
- Multi-Threaded Bader Charge Partitioning☆17Mar 17, 2026Updated 4 months ago
- Git mirror of https://svn.fysik.dtu.dk/projects/gpaw/trunk☆15Feb 28, 2011Updated 15 years ago
- Blender extensions for illustrations of phonons☆69Mar 6, 2019Updated 7 years ago
- This is the proof of concept, how a relatively unsophisticated statistical model trained on the large MPDS dataset predicts physical prop…☆11Oct 31, 2024Updated last year
- Deploy open-source AI quickly and easily - Special Bonus Offer • AdRunpod Hub is built for open source. One-click deployment and autoscaling endpoints without provisioning your own infrastructure.
- Nagoya Atomistic-simulation Package (NAP). Why don't you take a NAP? ;)☆23Jul 7, 2026Updated 2 weeks ago
- A set of tools used for setup, analysis and post-processing of Density Functional Theory (DFT) calculations performed with the VASP packa…☆17Feb 5, 2018Updated 8 years ago
- Deep-Learning-to-find-Superconductors☆12Jan 13, 2021Updated 5 years ago
- A collection of structures, force constants and phonon data obtained from first-principles calculations☆41Sep 13, 2020Updated 5 years ago
- Python Package to Calculate IR Intensities from the Dipole Approximation with Phonopy and VASP☆31Aug 6, 2021Updated 4 years ago
- XDATCAR_toolkit- A tool for convert XDATCAR to PDB☆64May 30, 2019Updated 7 years ago
- SUEWS that speaks Python☆13Feb 18, 2023Updated 3 years ago
- Python package to aid materials design and informatics☆135Updated this week
- Mirror of http://zeoplusplus.org/☆14May 3, 2018Updated 8 years ago
- GPUs on demand by Runpod - Special Offer Available • AdRun AI, ML, and HPC workloads on powerful cloud GPUs—without limits or wasted spend. Deploy GPUs in under a minute and pay by the second.
- Abinit tutorials based on AbiPy☆18Mar 30, 2022Updated 4 years ago
- MD2D: a python module for accurate determination of diffusion coefficient from molecular dynamics☆22Feb 17, 2023Updated 3 years ago
- Interface for Non-Adiabatic Quantum mechanics/molecular mechanics in Solvent☆10Feb 10, 2026Updated 5 months ago
- Wyckoff Inorganic Crystal Generator Framework☆29Mar 7, 2025Updated last year
- A collection of tips, scripts, tools and files to improve your workflow, or simply help you start with ab initio Molecular Dynamics (AIMD…☆28May 25, 2023Updated 3 years ago
- Graphic user interface (GUI) for the battery database.☆16Feb 10, 2023Updated 3 years ago
- High throughput workflow tools for characterizing 2D materials in VASP.☆22Jul 6, 2023Updated 3 years ago
- k-Bags Convolutional Neural Network☆11Jun 8, 2025Updated last year
- Evaluate various supervised learning methods to predict cohesive energies of solids (kernel ridge regression is the best)☆11Jul 18, 2014Updated 12 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.
- Course on topology in condensed matter☆10Apr 19, 2016Updated 10 years ago
- MaterialsCoord: infrastructure to benchmark crystal structure coordination algorithms☆20Mar 13, 2023Updated 3 years ago
- Julia codes to play with Phonons☆24Nov 7, 2018Updated 7 years ago
- A JSON based lattice file format☆12Jul 9, 2021Updated 5 years ago
- This is the repository of code and data for paper "Machine learning-enabled chemical space exploration of all-inorganic perovskites for p…☆12Sep 23, 2024Updated last year
- PDielec is a Python package for post-processing solid state QM and MM calculations of Infrared Spectra☆15Jul 13, 2026Updated last week
- 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 5 years ago
- Particle accelerator modelling and control library☆17Dec 8, 2025Updated 7 months ago
- Density Functional Theory with Finite Difference and Lagrange Function Basis Sets☆14Oct 29, 2015Updated 10 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.
- MatAgent: A generative framework for interpretable and targeted inorganic materials design using diffusion-based generation, property pre…☆19Dec 11, 2025Updated 7 months ago
- Using Gomacs from IPython notebook☆20Apr 8, 2014Updated 12 years ago
- Python wrapper for SIMION ion simulation software☆17Jun 26, 2025Updated last year
- A simple python/numpy script for calculating successive Brillouin zones of lattices.☆10Nov 20, 2016Updated 9 years ago
- FDMNES☆11Jan 28, 2021Updated 5 years ago
- rNets: A standalone package to visualize reaction networks☆16Oct 18, 2024Updated last year
- MatID is a python package for identifying and analyzing atomistic systems based on their structure. MatID is designed to help researchers…☆23Nov 28, 2023Updated 2 years ago