mtap-research / CoRE-MOF-ToolsLinks
☆23Updated 3 weeks ago
Alternatives and similar repositories for CoRE-MOF-Tools
Users that are interested in CoRE-MOF-Tools are comparing it to the libraries listed below
Sorting:
- ☆21Updated 3 months ago
- A collection of tools I created related to the molecular simulations package RASPA.☆11Updated last year
- Charge equilibration method for crystal structures☆13Updated 2 years ago
- Basic sanity checks for MOFs.☆29Updated 2 years ago
- zeo++ fork of the LSMO☆15Updated 2 years ago
- A molecular simulation package integrating MLFFs in MOFs for DAC☆33Updated 2 months ago
- Python interface for the zeo++ package☆10Updated 10 months ago
- `quansino` is a modular package based on the Atomic Simulation Environment (ASE) for quickly building custom Monte Carlo algorithms☆26Updated this week
- The RASPA plugin for the AiiDA workflow and provenance engine. http://www.aiida.net☆11Updated last year
- A repository to hold forcefields for molecular mechanics calculations with RASPA☆14Updated 3 months ago
- A package for Covalent Organic Frameworks structure assembly based on specific building block, topology and functional groups based on th…☆54Updated 2 months ago
- Global Optimizer for Clusters, Interfaces, and Adsorbates☆28Updated 4 months ago
- Clean, Uniform and Refined with Automatic Tracking from Experimental Database (CURATED) COFs☆38Updated last year
- A Benchmarking Framework for Crystal GNNs☆19Updated last year
- AiiDA workflows for the LSMO laboratory at EPFL☆10Updated last year
- Advanced ASE Transition State Tools for ABACUS and Deep-Potential☆34Updated 4 months ago
- Create new MOFs by combining generative AI and simulation on HPC☆25Updated last month
- a find-and-replace tool for crystal structure models. implements (i) subgraph matching and (ii) point set alignment to search a parent cr…☆17Updated last year
- Unsupervised identification and analysis of ion-hopping events in solid state electrolytes.☆13Updated 2 weeks ago
- PACMOF is a small and easy to use python library that uses machine Learning to quickly estimate partial atomic charges in metal-organic …☆17Updated last year
- Active Learning for Machine Learning Potentials☆55Updated last year
- Code repo of Automated MUltiscale Simulation Environment (AMUSE) for multiscale modeling of heterogenous catalytic reactions☆22Updated 8 months ago
- Object-oriented refactoring of the YARP package☆15Updated last month
- A flexible workflow for on-the-fly learning of interatomic potential models.☆30Updated this week
- Random symmetric initialization of crystals☆22Updated 7 years ago
- ☆22Updated 2 years ago
- Heat capacity predictor for porous materials☆12Updated last year
- ☆67Updated 2 years ago
- Machine-Learning-Based Interatomic Potentials for Catalysis: an Universal Catalytic Large Atomic Model☆37Updated last month
- Tutorial exercises for the OPTIMADE API☆15Updated last year