RUIMINMA1996 / TL_MOFLinks
A Transfer Learning Study of Gas Adsorption in Metal-Organic Frameworks
☆13Updated 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:
- Neural Network Crystal Synthesizability Predictor (NNCSP)☆11Updated last year
- Charge equilibration method for crystal structures☆14Updated 2 years ago
- A collection of tools I created related to the molecular simulations package RASPA.☆12Updated last year
- zeo++ fork of the LSMO☆20Updated 2 years ago
- Simulation data, analysis notebook, and codes to reproduce our work☆11Updated 3 months ago
- AiiDA workflows for the LSMO laboratory at EPFL☆10Updated 2 years ago
- A fast and accurate model to estimate DFT quality partial atomic charges of periodic materials☆26Updated 3 months ago
- Heat capacity predictor for porous materials☆12Updated last year
- Python interface for the zeo++ package☆15Updated 3 months ago
- Modification of RASPA2 code for GC-TMMC simulations☆12Updated last year
- Basic sanity checks for MOFs.☆32Updated 2 years 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
- AIM (Adsorption Integrated Modules) is a collection of MATLAB based GUI modules for adsorption isotherm based fixed bed process modelling☆15Updated this week
- A workflow to create computation-ready metal-organic framework database.☆30Updated last month
- Code for calculating grouped representation of interatomic distances (GRID) from crystal structures, and applying this in machine learnin…☆12Updated 2 years ago
- A graph attention network based model for predicting atomic partial charges in metal-organic frameworks.☆13Updated 2 months ago
- Wyckoff Inorganic Crystal Generator Framework☆25Updated 8 months ago
- A python package to deconstruct MOFs into building units, compute porosity, remove unbound guests and compute cheminfomatic data of build…☆23Updated 7 months ago
- Clean, Uniform and Refined with Automatic Tracking from Experimental Database (CURATED) COFs☆44Updated 2 years ago
- `quansino` is a modular package based on the Atomic Simulation Environment (ASE) for quickly building custom Monte Carlo algorithms☆28Updated last week
- ☆24Updated 2 years ago
- A molecular simulation package integrating MLFFs in MOFs for DAC☆38Updated last month
- Simulates molecular adsorption and diffusion on nanoporous materials.☆18Updated 11 months ago
- Code and Data for "Large Language Models for Inorganic Synthesis Prediction"☆32Updated last year
- ☆18Updated 2 years ago
- A repository to hold forcefields for molecular mechanics calculations with RASPA☆16Updated 7 months ago
- The RASPA plugin for the AiiDA workflow and provenance engine. http://www.aiida.net☆12Updated 2 years ago
- ☆17Updated 2 years ago
- CoRE-MOF as a Python package☆21Updated 11 months ago
- Random symmetric initialization of crystals☆23Updated 7 years ago