This repository contains functions to be used with CRYSTAL.
☆23May 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 9 months ago
- Plugin for Blender software allowing the representation of cristallographic structures stored in CIF files.☆21Dec 22, 2023Updated 2 years ago
- decodense: Bond- and atom-wise decompositions of HF and KS-DFT calculations☆12Jan 29, 2026Updated 4 months ago
- OMNI-P2x: A universal neural network potential for excited states☆14Mar 19, 2026Updated 2 months ago
- LaTeX template for the Ph.D. thesis.☆10Aug 28, 2025Updated 9 months ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- DFT-D3 interface☆12Apr 3, 2023Updated 3 years ago
- 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 7 months ago
- AICON2: A program for calculating transport properties quickly and accurately☆15Sep 25, 2023Updated 2 years ago
- In-Class/Active-Learning Exercises for Quantum Chemistry☆17Aug 13, 2018Updated 7 years ago
- ☆16Apr 27, 2026Updated last month
- Resources about Phase Field Tutorial☆18Jan 27, 2026Updated 4 months ago
- Electro-Chemical Optimizer☆12Apr 3, 2025Updated last year
- a unified interface for molecular harmonic vibrational frequency calculations☆33May 15, 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
- AI Agents on DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- ☆21Dec 19, 2024Updated 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 2 years ago
- Imperial Chemistry department's introduction to programming using Python☆10Jun 7, 2025Updated last year
- Generative deep learning model for inorganic materials☆20Mar 24, 2023Updated 3 years ago
- Command line tool for Wave containers provisioning service☆19May 13, 2026Updated 3 weeks ago
- Resources and files for the advanced vampire workshop☆20Feb 6, 2026Updated 4 months 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
- 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.
- ☆12Jan 16, 2024Updated 2 years ago
- 化学反応解析ソフトCanteraの情報☆10Apr 15, 2025Updated last year
- Calculates self-consistent Fermi level given defect formation energies and the density of states.☆14Jan 15, 2020Updated 6 years ago
- Container manager for E4S☆19Jun 4, 2026Updated last week
- 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
- 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
- Coupled Cluster for solids. Mirror of https://gitlab.cc4s.org/cc4s/cc4s☆25Nov 7, 2025Updated 7 months ago
- Library first implementation of the D3 dispersion correction☆83Jun 4, 2026Updated last week
- GPUs on demand by Runpod - Special Offer Available • AdRun AI, ML, and HPC workloads on powerful cloud GPUs—without limits or wasted spend. Deploy GPUs in under a minute and pay by the second.
- Basic programs for generating Slater-Koster files for the DFTB-method☆29Feb 6, 2025Updated last year
- A page to test short term memory.☆14Sep 29, 2023Updated 2 years ago
- Python package to analyse electron density & electrostatic potential grids☆91Jan 10, 2026Updated 5 months ago
- Notes on Electronic Structure Theory (CHEM532)☆25Feb 14, 2025Updated last year
- MAISE Module for Ab Initio Structure Evolution (MAISE)☆36May 20, 2026Updated 3 weeks ago
- Fast genomics quality control tools for sequencing data, written in Rust.☆108Jun 3, 2026Updated last week
- py-sc-fermi is a materials modelling code for calculating self-consistent Fermi energies and defect concentrations under thermodynamic eq…☆33Updated this week