This repository contains functions to be used with CRYSTAL.
☆24May 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:
- Utilities for ab initio modeling suite CRYSTAL, developed in Turin University☆11Aug 28, 2025Updated 10 months ago
- decodense: Bond- and atom-wise decompositions of HF and KS-DFT calculations☆13Jan 29, 2026Updated 5 months ago
- Plugin for Blender software allowing the representation of cristallographic structures stored in CIF files.☆21Dec 22, 2023Updated 2 years ago
- LaTeX template for the Ph.D. thesis.☆10Aug 28, 2025Updated 10 months ago
- DFT-D3 interface☆12Apr 3, 2023Updated 3 years ago
- End-to-end encrypted cloud storage - Proton Drive • AdSpecial offer: 40% Off Yearly / 80% Off First Month. Protect your most important files, photos, and documents from prying eyes.
- OMNI-P2x: A universal neural network potential for excited states☆15Mar 19, 2026Updated 4 months ago
- Electro-Chemical Optimizer☆12Apr 3, 2025Updated last year
- AICON2: A program for calculating transport properties quickly and accurately☆16Sep 25, 2023Updated 2 years ago
- In-Class/Active-Learning Exercises for Quantum Chemistry☆17Aug 13, 2018Updated 7 years ago
- Resources and files for the advanced vampire workshop☆21Feb 6, 2026Updated 5 months ago
- a unified interface for molecular harmonic vibrational frequency calculations☆34May 15, 2026Updated 2 months ago
- ☆16Apr 27, 2026Updated 2 months ago
- ☆21Jun 29, 2026Updated 3 weeks 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
- 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.
- 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 2 years ago
- Imperial Chemistry department's introduction to programming using Python☆11Jun 7, 2025Updated last year
- Generative deep learning model for inorganic materials☆20Mar 24, 2023Updated 3 years ago
- Extracts full elastic tensor from VASP OUTCAR and calculates some useful quantities☆27Oct 23, 2015Updated 10 years ago
- Twin-deep neural network for semi-supervised learning of materials properties☆12Feb 1, 2023Updated 3 years ago
- Topological Analysis for Molecular Systems☆17Feb 7, 2019Updated 7 years ago
- PHi-C: deciphering Hi-C data into polymer dynamics☆11Aug 12, 2020Updated 5 years ago
- ☆12Jan 16, 2024Updated 2 years ago
- Resources about Phase Field Tutorial☆18Jan 27, 2026Updated 5 months 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.
- 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 8 months ago
- 化学反応解析ソフトCanteraの情報☆10Apr 15, 2025Updated last year
- Coupled Cluster for solids. Mirror of https://gitlab.cc4s.org/cc4s/cc4s☆26Nov 7, 2025Updated 8 months ago
- Calculates self-consistent Fermi level given defect formation energies and the density of states.☆14Jan 15, 2020Updated 6 years ago
- Tool for plotting modes generated by DFPT calculations (IBRION=7 or 8) in VASP☆37Apr 19, 2024Updated 2 years ago
- A TensorFlow implementation of Google's Tacotron speech synthesis with pre-trained model (unofficial)☆14May 19, 2021Updated 5 years ago
- Basic programs for generating Slater-Koster files for the DFTB-method☆30Feb 6, 2025Updated last year
- STM-2DScan.py is a postprocessing script for VASP code to generate STM images based on DFT-calculations. It firstly imports volumetric d…☆15Mar 30, 2020Updated 6 years ago
- Library first implementation of the D3 dispersion correction☆86Updated this week
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- Online resource for introduction to crystallography at Imperial College London (MATE40004)☆14Nov 8, 2022Updated 3 years ago
- Python package to analyse electron density & electrostatic potential grids☆91Jan 10, 2026Updated 6 months ago
- Notes on Electronic Structure Theory (CHEM532)☆25Feb 14, 2025Updated last year
- MAISE Module for Ab Initio Structure Evolution (MAISE)☆36May 20, 2026Updated 2 months ago
- A PyMOL plugin for visualizing vibrations in molecules and solids☆44Jul 4, 2026Updated 2 weeks ago
- a workflow to do constant potential thermodynamic integration in VASP☆12Dec 19, 2024Updated last year
- Efficient And Fully Differentiable Extended Tight-Binding☆135Updated this week