A collection of crystal structures from first-principles simulations
☆40Apr 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.☆16Feb 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…☆44Updated this week
- The MOF website for property prediction and community engagement.☆39Oct 24, 2025Updated 8 months ago
- Etomica is a molecular simulation framework written in Java, developed at the Department of Chemical & Biological Engineering at the Uni…☆16Jun 22, 2026Updated last week
- A python package to deconstruct MOFs into building units, compute porosity, remove unbound guests and compute cheminfomatic data of build…☆25Apr 9, 2026Updated 2 months ago
- 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☆18Mar 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…☆16Apr 13, 2026Updated 2 months 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.
- 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 6 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.☆40Oct 9, 2025Updated 8 months ago
- Modification of RASPA2 code for GC-TMMC simulations☆13Apr 18, 2024Updated 2 years ago
- 2017-09-26 Linux source copied from Sourceforge. This is **not** the development repository.☆24Dec 28, 2021Updated 4 years ago
- Genetic Algorithm for Structure and Phase Prediction☆20Aug 25, 2016Updated 9 years ago
- 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.
- automatic generation of LAMMPS input files for molecular dynamics simulations of MOFs☆167May 24, 2023Updated 3 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☆29May 30, 2026Updated last month
- A graph attention network based model for predicting atomic partial charges in metal-organic frameworks.☆14Aug 26, 2025Updated 10 months ago
- Heat capacity predictor for porous materials☆14Jun 13, 2024Updated 2 years ago
- Electronic transport properties from first-principles calculations☆163May 25, 2026Updated last month
- Utility to construct and operate on Hamiltonians from the Projections of DFT wfc on Atomic Orbital bases (PAO)☆51Updated this week
- Some codes/scripts I wrote for post-processing the ugly formatted VASP outputs.☆13Aug 15, 2020Updated 5 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.
- PDielec is a Python package for post-processing solid state QM and MM calculations of Infrared Spectra☆15Jun 15, 2026Updated 2 weeks ago
- Design of metal-organic frameworks using deep dreaming approaches☆21Dec 2, 2025Updated 6 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.☆152Oct 6, 2025Updated 8 months ago
- Licensed under Academic Non-Commercial Share-Alike License☆20Sep 3, 2025Updated 9 months ago