Andrew-S-Rosen / QMOF
The QMOF Database: A database of quantum-mechanical properties for metal-organic frameworks.
☆143Updated 2 months ago
Alternatives and similar repositories for QMOF:
Users that are interested in QMOF are comparing it to the libraries listed below
- MACE foundation models (MP, OMAT, Matpes)☆100Updated last month
- ASAP is a package that can quickly analyze and visualize datasets of crystal or molecular structures.☆145Updated 10 months ago
- Python library for the construction of porous materials using topology and building blocks.☆66Updated 4 months ago
- Automatic generation of crystal structure descriptions.☆115Updated 2 weeks ago
- A Python library and command line interface for automated free energy calculations☆76Updated 2 weeks ago
- Benchmark Suite for Machine Learning Interatomic Potentials for Materials☆106Updated 3 years ago
- A system for rapid identification and analysis of metal-organic frameworks☆53Updated 5 months ago
- ☆53Updated 4 years ago
- Machine Learning Interatomic Potential Predictions☆90Updated last year
- A Python software package for saddle point optimization and minimization of atomic systems.☆96Updated 6 months ago
- Generating Deep Potential with Python☆66Updated last week
- ☆67Updated 4 years ago
- 3-D Inorganic Crystal Structure Generation and Property Prediction via Representation Learning (JCIM 2020)☆41Updated 2 years ago
- ☆108Updated 2 years ago
- molSimplify code☆187Updated last week
- A collection of Nerual Network Models for chemistry☆123Updated last month
- Code for automated fitting of machine learned interatomic potentials.☆76Updated this week
- Matbench: Benchmarks for materials science property prediction☆154Updated 8 months ago
- AI-enhanced computational chemistry☆80Updated last month
- This add-on to pymatgen provides tools for analyzing diffusion in materials.☆116Updated this week
- ☆58Updated 4 months ago
- Crystal Edge Graph Attention Neural Network☆21Updated 10 months ago
- ☆73Updated this week
- ☆67Updated 2 years ago
- Gromacs to Lammps simulation converter☆78Updated last year
- Active Learning for Machine Learning Potentials☆55Updated 11 months ago
- A... M... L...☆47Updated 3 years ago
- Statistical Mechanics on Lattices☆79Updated last week
- Package to perform automatic bonding analysis with the program Lobster in the field of computational materials science and quantum chemis…☆87Updated 3 weeks ago
- General purpose tools for high-throughput catalysis☆93Updated 10 months ago