Manager for first-principles calculations
☆18Jun 30, 2026Updated 3 weeks ago
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:
- Introduction to Materials Informatics course at the Skolkovo Institute of Science and Technology☆17Mar 26, 2026Updated 3 months ago
- Pymatgen-based python script to extract density of states (DOS) and projected DOS from vasprun.xml file☆10Sep 10, 2025Updated 10 months ago
- Pymatgen-based script to collect structural descriptors from many atomic structures.☆13Nov 29, 2025Updated 7 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
- A tool to draw Graphene Oxide 3D chemical structures. (Python 2.7)☆11Nov 27, 2017Updated 8 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.
- Tutorial notebook for symmetry features in ASE☆26Nov 21, 2019Updated 6 years 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
- ☆16Jun 13, 2023Updated 3 years ago
- Source codes of the 1st VASPKIT-PAPATERA CUP Awards☆27Sep 27, 2019Updated 6 years ago
- Automatic search for the most stable magnetic state of a given structure☆26Feb 17, 2026Updated 5 months ago
- The Bond valence site energy calculator☆26Aug 21, 2025Updated 11 months ago
- Software to calculate magnetostriction coefficients and magnetoelastic constants☆20Aug 2, 2023Updated 2 years ago
- Implementation of Koopmans-compliant functionals in Quantum ESPRESSO☆17Jul 9, 2026Updated last week
- ☆12Feb 28, 2020Updated 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.
- General outline of how to perform DFT calculation using VASP with some advanced calculation topics as well☆17Sep 16, 2018Updated 7 years ago
- Unofficial Python port of the conformalmapping MATLAB toolbox☆16Nov 7, 2017Updated 8 years ago
- DFT post processing tools☆26Jul 24, 2024Updated last year
- Visualizations☆14Jan 10, 2022Updated 4 years ago
- Occupation matrix control modification VASP☆60Sep 11, 2019Updated 6 years ago
- Materials Project Tool : An useful tool for manipulating, analying and visualization input and output of materials simulation codes.☆18Dec 8, 2022Updated 3 years ago
- ☆16Feb 27, 2020Updated 6 years ago
- Embedding module for VASP and tools for its use.☆10Jul 1, 2026Updated 2 weeks 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
- 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.
- A poor man's density functional theory program☆14May 18, 2026Updated 2 months ago
- Jupyter notebooks for the lectures of the Introduction to Atomistic Modeling☆38May 22, 2026Updated 2 months 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
- Compute neighbor lists for atomistic systems☆83Jul 9, 2026Updated last week
- IANN (InterAtomic Neural Network Framework) is an equivariant interatomic neural network potential framework package☆18Updated this week
- ☆19May 30, 2019Updated 7 years ago
- Python package for detecting spin space group on top of spglib☆22Oct 29, 2025Updated 8 months ago
- Magnetic critical temperature Calculator☆18Apr 2, 2024Updated 2 years ago
- tools for machine learning in condensed matter physics and quantum chemistry☆33Apr 1, 2022Updated 4 years ago
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- The core of the SEAMM environment and graphical interface.☆17Jul 6, 2026Updated 2 weeks ago
- This add-on to pymatgen provides tools for analyzing diffusion in materials.☆141Jun 1, 2026Updated last month
- An electrochemical simulator☆16Jun 8, 2026Updated last month
- Generate isosurface from density data☆14May 21, 2026Updated 2 months ago
- Derivative structure enumeration library☆88Nov 16, 2024Updated last year
- Gradual conversion to python☆25Sep 24, 2019Updated 6 years ago
- The Materials Project Workshop Curriculum☆121Mar 1, 2023Updated 3 years ago