lsmo-epfl / aiida-lsmoLinks
AiiDA workflows for the LSMO laboratory at EPFL
☆10Updated 2 years ago
Alternatives and similar repositories for aiida-lsmo
Users that are interested in aiida-lsmo are comparing it to the libraries listed below
Sorting:
- Charge equilibration method for crystal structures☆14Updated 2 years ago
- The RASPA plugin for the AiiDA workflow and provenance engine. http://www.aiida.net☆11Updated 2 years ago
- A python package to deconstruct MOFs into building units, compute porosity, remove unbound guests and compute cheminfomatic data of build…☆22Updated 6 months ago
- Python interface for the zeo++ package☆15Updated 2 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…☆18Updated last year
- A molecular simulation package integrating MLFFs in MOFs for DAC☆37Updated last week
- A collection of tools I created related to the molecular simulations package RASPA.☆12Updated last year
- Basic sanity checks for MOFs.☆31Updated 2 years ago
- Create new MOFs by combining generative AI and simulation on HPC☆25Updated 3 weeks 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 11 months ago
- `quansino` is a modular package based on the Atomic Simulation Environment (ASE) for quickly building custom Monte Carlo algorithms☆28Updated 2 weeks ago
- ☆24Updated 2 years ago
- zeo++ fork of the LSMO☆20Updated 2 years ago
- Software for evaluating pareto-optimal synthesis pathways☆25Updated last year
- ☆18Updated 8 years ago
- Licensed under Academic Non-Commercial Share-Alike License☆14Updated last month
- ☆39Updated 9 months ago
- Clean, Uniform and Refined with Automatic Tracking from Experimental Database (CURATED) COFs☆41Updated 2 years ago
- A fast and accurate model to estimate DFT quality partial atomic charges of periodic materials☆25Updated 2 months ago
- Python package to interact with high-dimensional representations of the chemical elements☆46Updated this week
- MatTen: Equivariant Graph Neural Nets for Tensorial Properties of Materials☆40Updated 3 weeks ago
- An ecosystem for digital reticular chemistry☆51Updated last year
- A Benchmarking Framework for Crystal GNNs☆20Updated last year
- Simulation data, analysis notebook, and codes to reproduce our work☆11Updated 3 months ago
- Code repo of Automated MUltiscale Simulation Environment (AMUSE) for multiscale modeling of heterogenous catalytic reactions☆23Updated 11 months 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
- ☆26Updated this week
- ☆17Updated 2 years ago
- Alchemical machine learning interatomic potentials☆32Updated 11 months ago
- CoRE-MOF as a Python package☆19Updated 11 months ago