lsmo-epfl / zeopp-lsmo
zeo++ fork of the LSMO
☆14Updated 2 years ago
Alternatives and similar repositories for zeopp-lsmo
Users that are interested in zeopp-lsmo are comparing it to the libraries listed below
Sorting:
- ☆21Updated last month
- ☆18Updated last month
- A molecular simulation package integrating MLFFs in MOFs for DAC☆26Updated 3 weeks ago
- Charge equilibration method for crystal structures☆12Updated 2 years ago
- The RASPA plugin for the AiiDA workflow and provenance engine. http://www.aiida.net☆11Updated last year
- Repository for 2022 Summer DFT for Catalysis i-CoMSE workshop☆13Updated last year
- A Benchmarking Framework for Crystal GNNs☆17Updated last year
- Tutorial exercises for the OPTIMADE API☆15Updated last year
- Python interface for the zeo++ package☆10Updated 8 months ago
- Reproduction of CGCNN with fine-tuning for predicting material properties☆15Updated this week
- A repository to hold forcefields for molecular mechanics calculations with RASPA☆13Updated last month
- An interactive Python script that computes the minimum atomic bonding distances from sites, generating histograms and pair counts.☆16Updated last month
- A flexible workflow for on-the-fly learning of interatomic potential models.☆27Updated last year
- Some tutorial-style examples for validating machine-learned interatomic potentials☆34Updated last year
- A collection of tips, scripts, tools and files to improve your workflow, or simply help you start with ab initio Molecular Dynamics (AIMD…☆21Updated last year
- A graph attention network based model for predicting atomic partial charges in metal-organic frameworks.☆11Updated 7 months ago
- Clean, Uniform and Refined with Automatic Tracking from Experimental Database (CURATED) COFs☆37Updated last year
- PACMOF is a small and easy to use python library that uses machine Learning to quickly estimate partial atomic charges in metal-organic …☆11Updated 5 months ago
- MD2D: a python module for accurate determination of diffusion coefficient from molecular dynamics☆21Updated 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
- Chemical intuition for surface science in a package.☆26Updated last week
- Phonons from ML force fields☆20Updated last month
- Tutorials of codes such as VASP, Quantum Espresso and Lammps☆13Updated last month
- Unsupervised identification and analysis of ion-hopping events in solid state electrolytes.☆11Updated this week
- ☆27Updated 2 years ago
- A simple walkthrough and template for NEB runs on VASP.☆15Updated 3 years ago
- A Python package for enhancing VASP AIMD simulations and analysis☆12Updated last week
- Heat capacity predictor for porous materials☆12Updated 11 months ago
- BET Surface Identification - a program that fully implements the rouquerol criteria☆21Updated last year
- This is the source code for paper "Neural Network Potentials for Accelerated Metadynamics of Oxygen Reduction Kinetics at Au-Water Interf…☆22Updated 11 months ago