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
☆24Mar 29, 2025Updated 11 months ago
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☆61Updated this 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
- ☆27Dec 16, 2024Updated last year
- Python package for Moiré EXciton calculations☆13Aug 22, 2025Updated 7 months ago
- Tutorials of codes such as VASP, Quantum Espresso and Lammps☆14Sep 13, 2025Updated 6 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☆12Feb 26, 2026Updated 3 weeks ago
- 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…☆30Jan 12, 2026Updated 2 months ago
- MatID is a Python package for identifying and analyzing atomistic systems based on their structure.☆14Aug 26, 2025Updated 6 months ago
- CrystalGRW: Generative Modeling of Crystal Structures with Targeted Properties via Geodesic Random Walks☆13Sep 22, 2025Updated 6 months ago
- Lecture materials for: Ab initio methods in solid state physics.☆28Jan 4, 2026Updated 2 months ago
- ☆13Nov 16, 2022Updated 3 years ago
- High-throughput calculation framework for VASP☆25Aug 12, 2025Updated 7 months 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 4 months ago
- Generate isosurface from density data☆14Mar 7, 2026Updated 2 weeks ago
- Bayesian Optimization with multiple tiers of objectives, which can flexibly depend on model inputs and outputs☆12Sep 10, 2025Updated 6 months ago
- 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
- Band alignment plotting tool☆26Mar 28, 2025Updated 11 months ago
- Ferroelectric/Ferroelastic domain wall builder☆23Oct 17, 2024Updated last year
- Python Processing Tool for Vasp Ipnut/Output☆13Jul 6, 2023Updated 2 years ago
- JAX implementation of the NequIP neural network interatomic potential☆17Feb 24, 2026Updated last month
- APEX: Alloy Properties EXplorer using simulations☆42May 7, 2025Updated 10 months ago
- A tool for finding optimized SQS structures tool written in C++☆66Mar 14, 2026Updated last week
- jobflow-remote is a Python package to run jobflow workflows on remote resources.☆38Mar 17, 2026Updated last week
- ☆11Mar 16, 2021Updated 5 years ago
- ☆12Dec 3, 2023Updated 2 years ago
- Automation of VASP DFT workflows with ASE - application scripts☆14May 24, 2023Updated 2 years ago
- Python package for calculating thermodynamic potentials from first-principles calculations☆14Dec 22, 2023Updated 2 years ago
- Correlation: A high-performance, Material Design GUI tool for the structural and dynamic analysis of liquids, amorphous solids, and cryst…☆21Mar 18, 2026Updated last week
- 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☆57Jan 17, 2026Updated 2 months ago
- 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☆13Aug 6, 2024Updated last year
- A software package for the high throughput construction, analysis, and featurization of two- and three-dimensional perovskite systems.☆31Sep 8, 2024Updated last year