metal-organic-frameworks 开源项目推荐（50 个）

snurr-group /gRASPA

GPU Monte Carlo Simulation Code with a taste of RASPA

snurr-group /mofid

一种快速识别和分析金属有机框架的系统

lamalab-org /mofdscribe

An ecosystem for digital reticular chemistry

Chung-Research-Group /CoRE-MOF-Tools

创建可供计算的金属有机框架数据库的工作流程。

Chung-Research-Group /PACMAN-charge

A fast and accurate model to estimate DFT quality partial atomic charges of periodic materials

rytheranderson /cif2lammps

For the conversion of crystal systems (as cifs) to LAMMPS inputs

bafgreat /mofstructure

A python package to deconstruct MOFs, COFs or Cages into building units, compute porosity, remove unbound guests and compute cheminfomatic data of building units

kjappelbaum /moffragmentor

Split a MOF into its building blocks.

aryandeshwal /BO_of_COFs

Python code for the paper Bayesian Optimization of Nanoporous Materials.

lsmo-epfl /zeopp-lsmo

zeo++ fork of the LSMO

Chung-Research-Group /AIM

AIM (Adsorption Integrated Modules) is a collection of MATLAB based GUI modules for adsorption isotherm based fixed bed process modelling

Chung-Research-Group /MOFClassifier

该项目在 GitHub 上没有填写描述

a-anik /zif-8_md

Files for molecular dynamics simulation of ZIF-8 metal-organic framework with embeded guest molecules.

MehrdadJalali-AI /MOFGalaxyNet

MOFGalaxyNet aims to create a social network for Metal-Organic Frameworks (MOFs) and predict their properties using Graph Convolutional Networks (GCN). It fosters collaboration and exploration in the field of MOFs through social network analysis and machine learning.

rytheranderson /xrd-matching

A genetic algorithm for powder refinement focused on matching peak positions and unit cell parameters.

adosar /aidsorb

Python package for deep learning on porous materials and beyond.

adosar /moxel

Python package for parallel calculation of energy voxels.

jomariya23156 /MOFs_CO2_prediction_TMLCC

All วัยรุ่นอเมริกา Team's works at Thailand Machine Learning for Chemistry Competition (TMLCC) | 6th place on Final Phase's Leaderboard

shellofnuts /VASP-MOF-Input-Files

The VASP input files for my Master's Thesis investigating Magnetic Metal-Organic Frameworks

molmod /micmec

MicMec, the first implementation of the micromechanical model, ever.