RUIMINMA1996 / TL_MOFLinks
A Transfer Learning Study of Gas Adsorption in Metal-Organic Frameworks
☆12Updated 5 years ago
Alternatives and similar repositories for TL_MOF
Users that are interested in TL_MOF are comparing it to the libraries listed below
Sorting:
- A fast and accurate model to estimate DFT quality partial atomic charges of periodic materials☆22Updated last month
- Charge equilibration method for crystal structures☆13Updated 2 years ago
- zeo++ fork of the LSMO☆18Updated 2 years ago
- Wyckoff Inorganic Crystal Generator Framework☆22Updated 5 months ago
- Neural Network Crystal Synthesizability Predictor (NNCSP)☆11Updated last year
- Basic sanity checks for MOFs.☆30Updated 2 years ago
- A graph attention network based model for predicting atomic partial charges in metal-organic frameworks.☆13Updated last week
- Python interface for the zeo++ package☆12Updated 2 weeks ago
- a find-and-replace tool for crystal structure models. implements (i) subgraph matching and (ii) point set alignment to search a parent cr…☆18Updated last year
- A collection of tools I created related to the molecular simulations package RASPA.☆11Updated last year
- Simulation data, analysis notebook, and codes to reproduce our work☆11Updated last month
- A repository to hold forcefields for molecular mechanics calculations with RASPA☆15Updated 5 months ago
- ☆18Updated 10 months ago
- Code for calculating grouped representation of interatomic distances (GRID) from crystal structures, and applying this in machine learnin…☆12Updated 2 years ago
- ☆18Updated last year
- A molecular simulation package integrating MLFFs in MOFs for DAC☆36Updated 3 weeks ago
- Clean, Uniform and Refined with Automatic Tracking from Experimental Database (CURATED) COFs☆39Updated last year
- AiiDA workflows for the LSMO laboratory at EPFL☆10Updated last year
- `quansino` is a modular package based on the Atomic Simulation Environment (ASE) for quickly building custom Monte Carlo algorithms☆28Updated 3 weeks ago
- Tutorial exercises for the OPTIMADE API☆16Updated last year
- Heat capacity predictor for porous materials☆12Updated last year
- Original implementation of CSPML☆26Updated 8 months ago
- ☆17Updated 2 years ago
- A python package to deconstruct MOFs into building units, compute porosity, remove unbound guests and compute cheminfomatic data of build…☆20Updated 4 months ago
- CoRE-MOF as a Python package☆17Updated 9 months ago
- A package for Covalent Organic Frameworks structure assembly based on specific building block, topology and functional groups based on th…☆56Updated last month
- A flexible workflow for on-the-fly learning of interatomic potential models.☆30Updated last month
- Random symmetric initialization of crystals☆22Updated 7 years ago
- Active Learning for Machine Learning Potentials☆56Updated 3 weeks ago
- Advanced ASE Transition State Tools for ABACUS and Deep-Potential☆36Updated 5 months ago