Andrew-S-Rosen / QMOFLinks
The QMOF Database: A database of quantum-mechanical properties for metal-organic frameworks.
☆145Updated 2 weeks ago
Alternatives and similar repositories for QMOF
Users that are interested in QMOF are comparing it to the libraries listed below
Sorting:
- Python library for the construction of porous materials using topology and building blocks.☆68Updated 3 weeks ago
- A Python library and command line interface for automated free energy calculations☆79Updated last month
- A Python software package for saddle point optimization and minimization of atomic systems.☆105Updated 8 months ago
- ASAP is a package that can quickly analyze and visualize datasets of crystal or molecular structures.☆148Updated 11 months ago
- A collection of Nerual Network Models for chemistry☆142Updated this week
- A system for rapid identification and analysis of metal-organic frameworks☆57Updated 6 months ago
- Generating Deep Potential with Python☆67Updated last week
- MACE foundation models (MP, OMAT, Matpes)☆123Updated last week
- General purpose tools for high-throughput catalysis☆94Updated last month
- Reaction Network is a Python package for predicting likely inorganic chemical reaction pathways using graph theoretical methods. Project …☆109Updated 4 months ago
- ☆54Updated 4 years ago
- molSimplify code☆190Updated 2 weeks ago
- Machine Learning Interatomic Potential Predictions☆90Updated last year
- ☆59Updated 6 months ago
- Integer Programming encoding for Crystal Structure Prediction with classic and quantum computing bindings☆48Updated 2 years ago
- ☆108Updated 2 years ago
- Matbench: Benchmarks for materials science property prediction☆157Updated 10 months ago
- 3-D Inorganic Crystal Structure Generation and Property Prediction via Representation Learning (JCIM 2020)☆41Updated 2 years ago
- Statistical Mechanics on Lattices☆82Updated last week
- ☆77Updated this week
- AI-enhanced computational chemistry☆93Updated last week
- A collection of scikit-learn compatible utilities that implement methods born out of the materials science and chemistry communities☆82Updated this week
- ☆67Updated 2 years ago
- LAMMPS pair styles for NequIP and Allegro deep learning interatomic potentials☆45Updated 3 weeks ago
- Automatic generation of crystal structure descriptions.☆121Updated last week
- Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)☆61Updated 10 months ago
- SevenNet - a graph neural network interatomic potential package supporting efficient multi-GPU parallel molecular dynamics simulations.☆183Updated this week
- The course materials for "Machine Learning in Chemistry 101"☆78Updated 4 years ago
- Package to perform automatic bonding analysis with the program Lobster in the field of computational materials science and quantum chemis…☆96Updated last week
- A python library for calculating materials properties from the PES☆93Updated last week