globus-labs / mof-generation-at-scaleLinks
Create new MOFs by combining generative AI and simulation on HPC
☆25Updated this week
Alternatives and similar repositories for mof-generation-at-scale
Users that are interested in mof-generation-at-scale are comparing it to the libraries listed below
Sorting:
- Basic sanity checks for MOFs.☆28Updated last year
- A python package to deconstruct MOFs into building units, compute porosity, remove unbound guests and compute cheminfomatic data of build…☆18Updated last month
- Charge equilibration method for crystal structures☆12Updated 2 years ago
- PACMOF is a small and easy to use python library that uses machine Learning to quickly estimate partial atomic charges in metal-organic …☆16Updated last year
- A fully featured ASE calculator for xTB☆18Updated 7 months ago
- WhereWulff: A semi-autonomous workflow for systematic catalyst surface reactivity under reaction conditions☆32Updated last year
- Software for evaluating pareto-optimal synthesis pathways☆25Updated 11 months ago
- ☆26Updated last week
- The RASPA plugin for the AiiDA workflow and provenance engine. http://www.aiida.net☆11Updated last year
- An ecosystem for digital reticular chemistry☆48Updated 8 months ago
- AiiDA workflows for the LSMO laboratory at EPFL☆10Updated last year
- ☆22Updated 2 years ago
- A Pymatgen IO module for setting up OpenMM simulations.☆11Updated last year
- CoRE-MOF as a Python package☆16Updated 6 months ago
- a find-and-replace tool for crystal structure models. implements (i) subgraph matching and (ii) point set alignment to search a parent cr…☆17Updated 11 months ago
- ☆17Updated 7 years ago
- predicting charges on MOF atoms via a message passing MOFs☆24Updated 4 years ago
- A python library for accessing the ICSD API Client. Under no affiliation with Fitz-Karlsruhe, please see https://icsd.fiz-karlsruhe.de/in…☆19Updated 6 months ago
- A repository to hold forcefields for molecular mechanics calculations with RASPA☆13Updated 2 months ago
- zeo++ fork of the LSMO☆14Updated 2 years ago
- Code repo of Automated MUltiscale Simulation Environment (AMUSE) for multiscale modeling of heterogenous catalytic reactions☆22Updated 6 months ago
- ☆19Updated this week
- High-throughput DFT of MOFs using ASE/VASP☆28Updated 2 years ago
- Coarse-graining Hybrid and Inorganic Crystals (CHIC) is a Python package for automating the cleaning-up and coarse-graining of crystals a…☆12Updated 6 months ago
- A molecular simulation package integrating MLFFs in MOFs for DAC☆27Updated last month
- Tools for machine learnt interatomic potentials☆28Updated last week
- Quick Uncertainty and Entropy via STructural Similarity☆42Updated 3 weeks ago
- Create atomistic structures with ASE, rdkit and packmol☆12Updated this week
- open data sets for machine learning pertaining to porous materials☆27Updated last year
- Python interface for the zeo++ package☆10Updated 9 months ago