Manager for first-principles calculations
☆19Sep 7, 2026Updated last 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:
- Introduction to Materials Informatics course at the Skolkovo Institute of Science and Technology☆21Mar 26, 2026Updated 5 months ago
- Pymatgen-based script to collect structural descriptors from many atomic structures.☆13Nov 29, 2025Updated 9 months ago
- Pymatgen-based python script to extract density of states (DOS) and projected DOS from vasprun.xml file☆10Sep 10, 2025Updated last year
- 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
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- Tutorial notebook for symmetry features in ASE☆27Nov 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 7 months ago
- The Bond valence site energy calculator☆28Aug 21, 2025Updated last year
- Software to calculate magnetostriction coefficients and magnetoelastic constants☆22Aug 2, 2023Updated 3 years ago
- Implementation of Koopmans-compliant functionals in Quantum ESPRESSO☆17Jul 9, 2026Updated 2 months ago
- ☆12Feb 28, 2020Updated 6 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.
- General outline of how to perform DFT calculation using VASP with some advanced calculation topics as well☆17Sep 16, 2018Updated 8 years ago
- Unofficial Python port of the conformalmapping MATLAB toolbox☆16Nov 7, 2017Updated 8 years ago
- DFT post processing tools☆26Jul 24, 2024Updated 2 years ago
- Visualizations☆14Jan 10, 2022Updated 4 years ago
- Occupation matrix control modification VASP☆63Sep 11, 2019Updated 7 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.☆11Jul 1, 2026Updated 2 months ago
- A simple workflow for minimum energy conformer search based on force field optimization methods (UFF and MMFF94) available from RDKit.☆14May 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 4 months ago
- Jupyter notebooks for the lectures of the Introduction to Atomistic Modeling☆38May 22, 2026Updated 3 months ago
- Compute neighbor lists for atomistic systems☆85Sep 10, 2026Updated last week
- IANN (InterAtomic Neural Network) framework is an equivariant interatomic neural network potential framework package☆19Updated this week
- 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…☆27Oct 19, 2022Updated 3 years ago
- ☆19May 30, 2019Updated 7 years 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
- Python package for detecting spin space group on top of spglib☆25Oct 29, 2025Updated 10 months ago
- Simple, predictable pricing with DigitalOcean hosting • AdAlways know what you'll pay with monthly caps and flat pricing. Enterprise-grade infrastructure trusted by 600k+ customers.
- The core of the SEAMM environment and graphical interface.☆17Updated this week
- This add-on to pymatgen provides tools for analyzing diffusion in materials.☆146Sep 8, 2026Updated last week
- An electrochemical simulator☆17Jun 8, 2026Updated 3 months ago
- Generate isosurface from density data☆15Sep 7, 2026Updated last week
- Derivative structure enumeration library