nomad-coe / pyzeoLinks
Python interface for the zeo++ package
☆12Updated last week
Alternatives and similar repositories for pyzeo
Users that are interested in pyzeo are comparing it to the libraries listed below
Sorting:
- zeo++ fork of the LSMO☆18Updated 2 years ago
- A molecular simulation package integrating MLFFs in MOFs for DAC☆36Updated 2 weeks ago
- `quansino` is a modular package based on the Atomic Simulation Environment (ASE) for quickly building custom Monte Carlo algorithms☆28Updated 2 weeks ago
- A python package to deconstruct MOFs into building units, compute porosity, remove unbound guests and compute cheminfomatic data of build…☆20Updated 4 months ago
- A collection of tools I created related to the molecular simulations package RASPA.☆11Updated last year
- MatTen: Equivariant Graph Neural Nets for Tensorial Properties of Materials☆39Updated last week
- A Benchmarking Framework for Crystal GNNs☆20Updated last year
- Charge equilibration method for crystal structures☆13Updated 2 years ago
- Create new MOFs by combining generative AI and simulation on HPC☆25Updated 2 weeks 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
- AiiDA workflows for the LSMO laboratory at EPFL☆10Updated last year
- This repository contains neccessary code to train AnisoNet, an equivariant graph neural network for predicting dielectric tensors of crys…☆12Updated 4 months ago
- Simulation data, analysis notebook, and codes to reproduce our work☆11Updated last month
- Equitrain: A Unified Framework for Training and Fine-tuning Machine Learning Interatomic Potentials☆12Updated 2 months ago
- Software for evaluating pareto-optimal synthesis pathways☆25Updated last year
- Basic sanity checks for MOFs.☆30Updated 2 years ago
- Code repo of Automated MUltiscale Simulation Environment (AMUSE) for multiscale modeling of heterogenous catalytic reactions☆23Updated 9 months ago
- Tutorial exercises for the OPTIMADE API☆16Updated last year
- A collection of files related to machine learning force fields☆21Updated last year
- Reproduction of CGCNN for predicting material properties☆22Updated this week
- Alchemical machine learning interatomic potentials☆29Updated 9 months ago
- Unsupervised identification and analysis of ion-hopping events in solid state electrolytes.☆14Updated 2 weeks ago
- ☆14Updated last year
- A workflow to create computation-ready metal-organic framework database.☆24Updated 3 weeks ago
- Python package to interact with high-dimensional representations of the chemical elements☆44Updated this week
- ☆23Updated 2 years ago
- Some tutorial-style examples for validating machine-learned interatomic potentials☆35Updated last year
- The RASPA plugin for the AiiDA workflow and provenance engine. http://www.aiida.net☆11Updated 2 years ago
- ☆18Updated last year
- Phonons from ML force fields☆23Updated last month