snurr-group / pacmofLinks
PACMOF is a small and easy to use python library that uses machine Learning to quickly estimate partial atomic charges in metal-organic frameworks.
☆17Updated last year
Alternatives and similar repositories for pacmof
Users that are interested in pacmof are comparing it to the libraries listed below
Sorting:
- The RASPA plugin for the AiiDA workflow and provenance engine. http://www.aiida.net☆11Updated last year
- Charge equilibration method for crystal structures☆13Updated 2 years ago
- ☆17Updated 7 years ago
- Basic sanity checks for MOFs.☆29Updated 2 years ago
- A collection of tools I created related to the molecular simulations package RASPA.☆10Updated last year
- ☆21Updated 2 months ago
- zeo++ fork of the LSMO☆15Updated 2 years ago
- A repository to hold forcefields for molecular mechanics calculations with RASPA☆14Updated 2 months ago
- A python package to deconstruct MOFs into building units, compute porosity, remove unbound guests and compute cheminfomatic data of build…☆19Updated 2 months ago
- ☆34Updated 5 months ago
- ☆26Updated 2 weeks ago
- ☆19Updated last week
- High-throughput DFT of MOFs using ASE/VASP☆28Updated 2 years ago
- ☆22Updated 2 years ago
- Software for evaluating pareto-optimal synthesis pathways☆25Updated last year
- Clean, Uniform and Refined with Automatic Tracking from Experimental Database (CURATED) COFs☆38Updated last year
- A package for Covalent Organic Frameworks structure assembly based on specific building block, topology and functional groups based on th…☆54Updated last month
- An ecosystem for digital reticular chemistry☆48Updated 9 months ago
- Mirror of http://zeoplusplus.org/☆9Updated 7 years ago
- A molecular simulation package integrating MLFFs in MOFs for DAC☆31Updated 2 months ago
- Object-oriented refactoring of the YARP package☆14Updated 2 weeks ago
- Create atomistic structures with ASE, rdkit and packmol☆12Updated 2 weeks ago
- SLMat: ServerLess Materials Design Toolkit, Preprint: https://doi.org/10.26434/chemrxiv-2024-fqq27☆20Updated last month
- Julia implementation of algorithm for counting primitive rings in an atomistic structure. Useful for materials simulations☆12Updated last year
- A graph attention network based model for predicting atomic partial charges in metal-organic frameworks.☆13Updated this week
- A fully featured ASE calculator for xTB☆18Updated 8 months ago
- AiiDA workflows for the LSMO laboratory at EPFL☆10Updated last year
- ☆67Updated 2 years ago
- PyTorch Autodiff DFT-D3 Implementation.☆19Updated 3 weeks ago
- CoRE-MOF as a Python package☆17Updated 7 months ago