Manager for first-principles calculations
☆18Jun 5, 2026Updated this week
Alternatives and similar repositories for siman
Users that are interested in siman are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆16Jun 13, 2023Updated 2 years ago
- Pymatgen-based script to collect structural descriptors from many atomic structures.☆13Nov 29, 2025Updated 6 months ago
- Pymatgen-based python script to extract density of states (DOS) and projected DOS from vasprun.xml file☆10Sep 10, 2025Updated 9 months ago
- This software package simulates the reduction of graphene oxide and calculates the optical response of the generated sp2 domains☆11Dec 22, 2016Updated 9 years ago
- Tutorial notebook for symmetry features in ASE☆26Nov 21, 2019Updated 6 years ago
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- 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
- A tool to draw Graphene Oxide 3D chemical structures. (Python 2.7)☆11Nov 27, 2017Updated 8 years ago
- Automatic search for the most stable magnetic state of a given structure☆26Feb 17, 2026Updated 3 months ago
- Occupation matrix control modification VASP☆56Sep 11, 2019Updated 6 years ago
- Software to calculate magnetostriction coefficients and magnetoelastic constants☆20Aug 2, 2023Updated 2 years ago
- Source codes of the 1st VASPKIT-PAPATERA CUP Awards☆27Sep 27, 2019Updated 6 years ago
- Implementation of Koopmans-compliant functionals in Quantum ESPRESSO☆17May 28, 2026Updated 2 weeks ago
- The Bond valence site energy calculator☆25Aug 21, 2025Updated 9 months ago
- The core of the SEAMM environment and graphical interface.☆17Mar 19, 2026Updated 2 months 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.
- General outline of how to perform DFT calculation using VASP with some advanced calculation topics as well☆17Sep 16, 2018Updated 7 years ago
- ☆12Feb 28, 2020Updated 6 years ago
- Unofficial Python port of the conformalmapping MATLAB toolbox☆16Nov 7, 2017Updated 8 years ago
- Python package for detecting spin space group on top of spglib☆22Oct 29, 2025Updated 7 months ago
- DFT post processing tools☆26Jul 24, 2024Updated last year
- Visualizations☆14Jan 10, 2022Updated 4 years ago
- A simple workflow for minimum energy conformer search based on force field optimization methods (UFF and MMFF94) available from RDKit.☆13May 29, 2020Updated 6 years ago
- ☆68Oct 8, 2024Updated last year
- Materials Project Tool : An useful tool for manipulating, analying and visualization input and output of materials simulation codes.☆18Dec 8, 2022Updated 3 years ago
- Serverless GPU API endpoints on Runpod - Get Bonus Credits • AdSkip the infrastructure headaches. Auto-scaling, pay-as-you-go, no-ops approach lets you focus on innovating your application.
- Embedding module for VASP and tools for its use.☆10Feb 20, 2025Updated last year
- A poor man's density functional theory program☆14May 18, 2026Updated 3 weeks ago
- Jupyter notebooks for the lectures of the Introduction to Atomistic Modeling☆38May 22, 2026Updated 3 weeks ago
- Course notes for the CMU course 06-262 Math Methods of Chemical Engineering (ODE's, linear algebra, PDEs, stats) in the form of jupyter n…☆25Oct 19, 2022Updated 3 years ago
- ☆16Feb 27, 2020Updated 6 years ago
- ☆19May 30, 2019Updated 7 years ago
- tools for machine learning in condensed matter physics and quantum chemistry☆33Apr 1, 2022Updated 4 years ago
- This add-on to pymatgen provides tools for analyzing diffusion in materials.☆141Jun 1, 2026Updated last week
- Derivative structure enumeration library☆86Nov 16, 2024Updated last year
- 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.
- ☆18May 22, 2025Updated last year
- Generate isosurface from density data☆14May 21, 2026Updated 3 weeks ago
- Convert PDB files to LAMMPS data and force field files.☆20Oct 9, 2017Updated 8 years ago
- A physics computational framework for python and ipython☆39Jul 11, 2025Updated 11 months ago
- ☆12Oct 10, 2023Updated 2 years ago
- quick analysis of vasp calculation☆38Jun 7, 2024Updated 2 years ago
- Magnetic critical temperature Calculator☆18Apr 2, 2024Updated 2 years ago