nomad-coe / pyzeoLinks
Python interface for the zeo++ package
☆15Updated 2 months ago
Alternatives and similar repositories for pyzeo
Users that are interested in pyzeo are comparing it to the libraries listed below
Sorting:
- A molecular simulation package integrating MLFFs in MOFs for DAC☆37Updated last week
- `quansino` is a modular package based on the Atomic Simulation Environment (ASE) for quickly building custom Monte Carlo algorithms☆28Updated 2 weeks ago
- zeo++ fork of the LSMO☆20Updated 2 years ago
- A Benchmarking Framework for Crystal GNNs☆20Updated last year
- A collection of tools I created related to the molecular simulations package RASPA.☆12Updated last year
- Charge equilibration method for crystal structures☆14Updated 2 years ago
- AiiDA workflows for the LSMO laboratory at EPFL☆10Updated 2 years ago
- MatTen: Equivariant Graph Neural Nets for Tensorial Properties of Materials☆40Updated 3 weeks 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
- 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
- Basic sanity checks for MOFs.☆31Updated 2 years ago
- Equitrain: A Unified Framework for Training and Fine-tuning Machine Learning Interatomic Potentials☆12Updated 4 months ago
- Tutorial exercises for the OPTIMADE API☆16Updated 2 years ago
- This repository contains neccessary code to train AnisoNet, an equivariant graph neural network for predicting dielectric tensors of crys…☆12Updated 2 months ago
- A collection of files related to machine learning force fields☆21Updated 2 years ago
- A fast and accurate model to estimate DFT quality partial atomic charges of periodic materials☆25Updated 2 months ago
- Graph neural network prediction of electronic Hamiltonians in atomic orbital representation with many body messages☆24Updated last week
- Licensed under Academic Non-Commercial Share-Alike License☆14Updated last month
- Software for evaluating pareto-optimal synthesis pathways☆25Updated last year
- Python package to interact with high-dimensional representations of the chemical elements☆46Updated this week
- 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
- Reproduction of CGCNN for predicting material properties