A collection of crystal structures from first-principles simulations
☆39Apr 9, 2020Updated 6 years ago
Alternatives and similar repositories for Crystal_structures
Users that are interested in Crystal_structures are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- PACMOF is a small and easy to use python library that uses machine Learning to quickly estimate partial atomic charges in metal-organic …☆12Nov 22, 2024Updated last year
- predicting charges on MOF atoms via a message passing MOFs☆24Aug 18, 2020Updated 5 years ago
- The RASPA plugin for the AiiDA workflow and provenance engine. http://www.aiida.net☆13Aug 27, 2023Updated 2 years ago
- Compilation of code employed in the construction and analysis of the MOSAEC database.☆17Feb 6, 2025Updated last year
- MAterials Simulation Toolkit for use with pymatgen☆17Feb 21, 2024Updated 2 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.
- The Free Energy and Advanced Sampling Simulation Toolkit (FEASST) is a free and open-source software to conduct molecular- and particle-b…☆44May 14, 2026Updated last week
- The MOF website for property prediction and community engagement.☆39Oct 24, 2025Updated 6 months ago
- Etomica is a molecular simulation framework written in Java, developed at the Department of Chemical & Biological Engineering at the Uni…☆16May 6, 2026Updated 2 weeks ago
- A python package to deconstruct MOFs into building units, compute porosity, remove unbound guests and compute cheminfomatic data of build…☆24Apr 9, 2026Updated last month
- materials.sh☆10Sep 8, 2019Updated 6 years ago
- LAMMPS plugins for thermal conductivity and density of states calculation☆52Mar 9, 2019Updated 7 years ago
- A repository to hold forcefields for molecular mechanics calculations with RASPA☆16Mar 27, 2025Updated last year
- Fluid-phase Free-energy Calculation package for LAMMPS☆29Feb 3, 2022Updated 4 years ago
- Simulation methods for particle systems, materials, and complex fluids with fluctuating hydrodynamics approaches (stochastic immersed bou…☆15Apr 13, 2026Updated last month
- 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.
- Tutorial notebook for symmetry features in ASE☆26Nov 21, 2019Updated 6 years ago
- open data sets for machine learning pertaining to porous materials☆28Nov 28, 2023Updated 2 years ago
- Semiemperical quasiharmonic thermal elasticity☆22Dec 10, 2025Updated 5 months ago
- An ecosystem for digital reticular chemistry☆53Sep 10, 2024Updated last year
- Scripts for analyzing VASP output and preparing VASP input, especially for NEB calculations.☆20Feb 21, 2019Updated 7 years ago
- A workflow to create computation-ready metal-organic framework database.☆36Oct 9, 2025Updated 7 months ago
- Modification of RASPA2 code for GC-TMMC simulations☆13Apr 18, 2024Updated 2 years ago
- Genetic Algorithm for Structure and Phase Prediction☆20Aug 25, 2016Updated 9 years ago
- 2017-09-26 Linux source copied from Sourceforge. This is **not** the development repository.☆24Dec 28, 2021Updated 4 years ago
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- automatic generation of LAMMPS input files for molecular dynamics simulations of MOFs☆166May 24, 2023Updated 2 years ago
- Making life easier using scripting languages (Bash and Python) to facilitate multiple VASP simulation jobs preparation, submission and an…☆13Dec 15, 2014Updated 11 years ago
- A collection of structures, force constants and phonon data obtained from first-principles calculations☆41Sep 13, 2020Updated 5 years ago
- Create new MOFs by combining generative AI and simulation on HPC☆29Mar 20, 2026Updated 2 months ago
- A graph attention network based model for predicting atomic partial charges in metal-organic frameworks.☆14Aug 26, 2025Updated 8 months ago
- Heat capacity predictor for porous materials☆14Jun 13, 2024Updated last year
- Electronic transport properties from first-principles calculations☆160Updated this week
- Utility to construct and operate on Hamiltonians from the Projections of DFT wfc on Atomic Orbital bases (PAO)☆47Updated this week
- Some codes/scripts I wrote for post-processing the ugly formatted VASP outputs.☆13Aug 15, 2020Updated 5 years ago
- 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.
- PDielec is a Python package for post-processing solid state QM and MM calculations of Infrared Spectra☆15Updated this week
- Chemical Data Science and Engineering - University of Toronto☆22Nov 21, 2025Updated 6 months ago
- Design of metal-organic frameworks using deep dreaming approaches☆20Dec 2, 2025Updated 5 months ago
- DEPRECATED: Simple python scripts to somehow mangle CP2K output and generate some input☆29Apr 18, 2019Updated 7 years ago
- A general forcefield for phonon properties of metal-organic frameworks☆13Sep 13, 2020Updated 5 years ago
- Assets for the 2017 Materials Project workshop☆22Nov 27, 2017Updated 8 years ago
- CrySPY is a crystal structure prediction tool written in Python.☆151Oct 6, 2025Updated 7 months ago