Open-source first-principles computational toolkit for the efficient calculation of the strength of materials in 1D, 2D, and 3D materials at both zero and finite temperatures
☆25Mar 29, 2025Updated last year
Alternatives and similar repositories for smatool
Users that are interested in smatool are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- First-principles calculated elastic and mechanical properties of 2D materials and their heterostructures☆16Mar 5, 2024Updated 2 years ago
- Defect analysis modules for pymatgen☆63Apr 27, 2026Updated last week
- A toolkit for automatic calculation and analysis of elastic constants☆54Mar 20, 2024Updated 2 years ago
- Toolkit for visualizing phase stability and defects diagrams from DFT calculations of multicomponent materials.☆19Feb 20, 2024Updated 2 years ago
- ☆28Apr 21, 2026Updated 2 weeks 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.
- Tutorials of codes such as VASP, Quantum Espresso and Lammps☆14Apr 22, 2026Updated last week
- Python package for Moiré EXciton calculations☆14Aug 22, 2025Updated 8 months ago
- Radial Distribution Function(rdf) 镜像分布函数计算☆15Nov 29, 2020Updated 5 years ago
- OMNI-P2x: A universal neural network potential for excited states☆13Mar 19, 2026Updated last month
- vasp calculation flow☆22Sep 24, 2023Updated 2 years ago
- py-sc-fermi is a materials modelling code for calculating self-consistent Fermi energies and defect concentrations under thermodynamic eq…☆32Jan 12, 2026Updated 3 months ago
- MatID is a Python package for identifying and analyzing atomistic systems based on their structure.☆14Aug 26, 2025Updated 8 months ago
- Lecture materials for: Ab initio methods in solid state physics.☆28Jan 4, 2026Updated 4 months ago
- ☆13Nov 16, 2022Updated 3 years ago
- 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.
- High-throughput calculation framework for VASP☆25Apr 7, 2026Updated 3 weeks ago
- Scripts to extract various properties from VASP OUTCAR file☆12Jul 30, 2023Updated 2 years ago
- GAIA automates the generation of reactive MLIP datasets for atomistic simulations.☆28Nov 20, 2025Updated 5 months ago
- Generate isosurface from density data☆14Mar 7, 2026Updated last month
- The FPTE package is a collection of tools for finite pressure temperature elastic constants calculation. Features include, but are not l…☆17Jan 19, 2025Updated last year
- CrystalGRW: Generative Modeling of Crystal Structures with Targeted Properties via Geodesic Random Walks☆14Sep 22, 2025Updated 7 months ago
- elasto-plastic deformation finite element code☆11Jul 7, 2015Updated 10 years ago
- Band alignment plotting tool☆27Mar 28, 2025Updated last year
- Ferroelectric/Ferroelastic domain wall builder☆23Oct 17, 2024Updated last year
- 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.
- Bayesian Optimization with multiple tiers of objectives, which can flexibly depend on model inputs and outputs☆14Sep 10, 2025Updated 7 months ago
- Python Processing Tool for Vasp Ipnut/Output☆13Jul 6, 2023Updated 2 years ago
- ☆12Dec 19, 2016Updated 9 years ago
- JAX implementation of the NequIP neural network interatomic potential☆17Feb 24, 2026Updated 2 months ago
- APEX: Alloy Properties EXplorer using simulations☆45Mar 30, 2026Updated last month
- A tool for finding optimized SQS structures tool written in C++☆70Apr 22, 2026Updated last week
- ☆12Mar 16, 2021Updated 5 years ago
- ☆12Dec 3, 2023Updated 2 years ago
- Python package for calculating thermodynamic potentials from first-principles calculations☆14Dec 22, 2023Updated 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.
- jobflow-remote is a Python package to run jobflow workflows on remote resources.☆39Updated this week
- Correlation: A high-performance, Material Design GUI tool for the structural and dynamic analysis of liquids, amorphous solids, and cryst…☆21Apr 14, 2026Updated 3 weeks ago
- A software to calculate thermal conductivity quickly and accurately☆38Feb 20, 2020Updated 6 years ago
- Julia package to compute trap-assisted electron and hole capture in semiconductors☆57Apr 23, 2026Updated last week
- A combination of lightweight, high specific strength, and good castability make magnesium alloys a promising engineering material for the…☆13Dec 1, 2020Updated 5 years ago
- python workflow for GW-BSE calculation☆31Jun 16, 2023Updated 2 years ago
- Tutorial files for alamode☆14Aug 6, 2024Updated last year