A collection of crystal structures from first-principles simulations
☆42Apr 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 6 years ago
- Compilation of code employed in the construction and analysis of the MOSAEC database.☆16Feb 6, 2025Updated last year
- The RASPA plugin for the AiiDA workflow and provenance engine. http://www.aiida.net☆13Aug 27, 2023Updated 3 years ago
- MAterials Simulation Toolkit for use with pymatgen☆17Feb 21, 2024Updated 2 years ago
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- A general forcefield for phonon properties of metal-organic frameworks☆13Sep 13, 2020Updated 6 years ago
- The Free Energy and Advanced Sampling Simulation Toolkit (FEASST) is a free and open-source software to conduct molecular- and particle-b…☆47Aug 27, 2026Updated last month
- The MOF website for property prediction and community engagement.☆43Oct 24, 2025Updated 11 months ago
- An ecosystem for digital reticular chemistry☆52Sep 10, 2024Updated 2 years ago
- Utility scripts and programs for VASP calculations☆32Sep 22, 2026Updated 2 weeks ago
- ☆16Jun 13, 2023Updated 3 years ago
- Visualize interactively phonon dispersions and their eigenvectors☆15Feb 7, 2025Updated last year
- Fluid-phase Free-energy Calculation package for LAMMPS☆29Feb 3, 2022Updated 4 years ago
- A collection of structures, force constants and phonon data obtained from first-principles calculations☆40Sep 13, 2020Updated 6 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.
- Online resource for introduction to crystallography at Imperial College London (MATE40004)☆14Nov 8, 2022Updated 3 years ago
- Etomica is a molecular simulation framework written in Java, developed at the Department of Chemical & Biological Engineering at the Uni…☆17Updated this week
- RPMD and rate constant calculations on black-box and machine-learning potential energy surfaces☆17Sep 15, 2026Updated 3 weeks ago
- A standalone library of the GFN-FF method. Extracted in large parts from the xtb program.☆24Sep 20, 2026Updated 2 weeks ago
- materials.sh☆10Sep 8, 2019Updated 7 years ago
- Examples of using the Atomic Simulation Environment☆39Feb 15, 2016Updated 10 years ago
- Electronic transport properties from first-principles calculations☆163Updated this week
- A python package to deconstruct MOFs, COFs or Cages into building units, compute porosity, remove unbound guests and compute cheminfomati…☆26Oct 3, 2026Updated last week
- LAMMPS plugins for thermal conductivity and density of states calculation☆52Mar 9, 2019Updated 7 years ago
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- automatic generation of LAMMPS input files for molecular dynamics simulations of MOFs☆171May 24, 2023Updated 3 years ago
- Simulation methods for particle systems, materials, and complex fluids with fluctuating hydrodynamics approaches (stochastic immersed bou…☆16Apr 13, 2026Updated 5 months ago
- A repository to hold forcefields for molecular mechanics calculations with RASPA☆20Mar 27, 2025Updated last year
- ☆118Oct 13, 2022Updated 3 years ago
- Tutorial notebook for symmetry features in ASE☆27Nov 21, 2019Updated 6 years ago
- open data sets for machine learning pertaining to porous materials☆28Nov 28, 2023Updated 2 years ago
- Band structure unfolding made easy!☆70Jul 6, 2026Updated 3 months ago
- Different utilities used by our group☆39Sep 7, 2026Updated last month
- Code to convert DFPT modes in OUTCAR files to VESTA images☆27Aug 14, 2022Updated 4 years ago
- End-to-end encrypted email - Proton Mail • AdSpecial offer: 40% Off Yearly / 80% Off First Month. All Proton services are open source and independently audited for security.
- Ideal Adsorbed Solution Theory☆66Jul 11, 2021Updated 5 years ago
- Semiemperical quasiharmonic thermal elasticity☆22Dec 10, 2025Updated 9 months ago
- A Python package to run adsorption simulation in nanoporous materials using Machine Learning Potentials and other methods powered by ASE☆23Sep 10, 2026Updated 3 weeks ago
- ☆35Aug 3, 2021Updated 5 years ago
- Create new MOFs by combining generative AI and simulation on HPC☆30May 30, 2026Updated 4 months ago
- Scripts for analyzing VASP output and preparing VASP input, especially for NEB calculations.☆20Feb 21, 2019Updated 7 years ago
- CrySPY is a crystal structure prediction tool written in Python.☆154Sep 6, 2026Updated last month