This repository contains functions to be used with CRYSTAL.
☆25May 3, 2025Updated last year
Alternatives and similar repositories for CRYSTALpytools
Users that are interested in CRYSTALpytools are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Python framework for the CRYSTAL code.☆13Oct 21, 2026Updated last week
- DFT-D3 interface☆12Apr 3, 2023Updated 3 years ago
- ☆32Dec 27, 2024Updated last year
- Plugin for Blender software allowing the representation of cristallographic structures stored in CIF files.☆21Dec 22, 2023Updated 2 years ago
- decodense: Atom- and orbital-wise decompositions of mean-field molecular properties.☆14Oct 15, 2026Updated 2 weeks ago
- 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.
- LaTeX template for the Ph.D. thesis.☆11Aug 28, 2025Updated last year
- CPLAP is a program designed to determine the thermodynamical stability of a material, and, if it is stable, to determine the ranges of th…☆20Oct 29, 2025Updated last year
- OMNI-P2x: A universal neural network potential for excited states☆16Mar 19, 2026Updated 7 months ago
- Imperial Chemistry department's introduction to data visualisation and analysis using Python☆10Jul 24, 2026Updated 3 months ago
- Python package to analyse electron density & electrostatic potential grids☆92Jan 10, 2026Updated 9 months ago
- Tools to facilitate NLP of scientific literature☆20Nov 29, 2021Updated 4 years ago
- A Molecular Stereostructure Descriptor based on Spherical Projection☆13Nov 14, 2025Updated 11 months ago
- Quick tools for materials chemistry☆19May 29, 2024Updated 2 years ago
- In-Class/Active-Learning Exercises for Quantum Chemistry☆18Aug 13, 2018Updated 8 years ago
- 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.
- Electro-Chemical Optimizer☆12Apr 3, 2025Updated last year
- Resources and files for the advanced vampire workshop☆21Feb 6, 2026Updated 8 months ago
- AICON2: A program for calculating transport properties quickly and accurately☆16Sep 25, 2023Updated 3 years ago
- Basic programs for generating Slater-Koster files for the DFTB-method☆31Feb 6, 2025Updated last year
- MAISE Module for Ab Initio Structure Evolution (MAISE)☆39May 20, 2026Updated 5 months ago
- An open source cross-platform software for the computation of in solution and precipitation chemical equilibria☆16Apr 16, 2026Updated 6 months ago
- ☆16Sep 16, 2026Updated last month
- Electron Density Plotter☆40Feb 6, 2025Updated last year
- Extracts full elastic tensor from VASP OUTCAR and calculates some useful quantities☆27Oct 23, 2015Updated 11 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.
- Imperial Chemistry department's introduction to programming using Python☆11Jun 7, 2025Updated last year
- a unified interface for molecular harmonic vibrational frequency calculations☆34May 15, 2026Updated 5 months ago
- Kinetic Monte Carlo with multiple time scales and sensitivity analysis☆28Oct 29, 2022Updated 4 years ago
- E4S à la carte is a tool that allows a user to customize a container image by adding packages to it. These can be system packages and Spa…☆10Aug 15, 2025Updated last year
- Hybrid CS for ultrafast global optimization in materials science and other diverse fields. And, Hybrid CS SCRAPs is a Multinary Solid-S…☆12Sep 29, 2023Updated 3 years ago
- DefAP is a program developed to facilitate the exploration of a material's defect chemistry. A large number of features are provided and …☆22Apr 30, 2025Updated last year
- Generative deep learning model for inorganic materials☆20Mar 24, 2023Updated 3 years ago
- LSMS is a code for scalable first principles calculations of materials using multiple scattering theory.☆28Mar 25, 2026Updated 7 months ago
- A fast solid-state NMR spectrum simulation and analysis library.☆48Oct 23, 2026Updated last week
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- ☆23Jun 29, 2026Updated 4 months ago
- Document and code of python and PySCF approach XYG3 type of density functional 2nd-derivative realization☆68Aug 12, 2025Updated last year
- OpenRSP: open-ended response theory.☆17Aug 16, 2020Updated 6 years ago
- Resources about Phase Field Tutorial☆19Jan 27, 2026Updated 9 months ago
- Twin-deep neural network for semi-supervised learning of materials properties☆12Feb 1, 2023Updated 3 years ago
- PHi-C: deciphering Hi-C data into polymer dynamics☆13Aug 12, 2020Updated 6 years ago
- Topological Analysis for Molecular Systems☆17Feb 7, 2019Updated 7 years ago