nomad-coe / pyzeo
Python interface for the zeo++ package
☆9Updated 7 months ago
Alternatives and similar repositories for pyzeo:
Users that are interested in pyzeo are comparing it to the libraries listed below
- ☆15Updated last week
- A molecular simulation package integrating MLFFs in MOFs for DAC☆24Updated 2 weeks ago
- Charge equilibration method for crystal structures☆11Updated 2 years ago
- A Benchmarking Framework for Crystal GNNs☆17Updated last year
- AiiDA workflows for the LSMO laboratory at EPFL☆10Updated last year
- Tutorial exercises for the OPTIMADE API☆15Updated last year
- A repository to hold forcefields for molecular mechanics calculations with RASPA☆13Updated last month
- The RASPA plugin for the AiiDA workflow and provenance engine. http://www.aiida.net☆12Updated last year
- ☆17Updated this week
- Quick Uncertainty and Entropy via STructural Similarity☆34Updated last week
- ☆26Updated 3 years ago
- A python library for accessing the ICSD API Client. Under no affiliation with Fitz-Karlsruhe, please see https://icsd.fiz-karlsruhe.de/in…☆17Updated 4 months ago
- ☆13Updated last year
- A python package to deconstruct MOFs into building units, compute porosity, remove unbound guests and compute cheminfomatic data of build…☆18Updated this week
- Heat capacity predictor for porous materials☆13Updated 9 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…☆17Updated 8 months ago
- Some tutorial-style examples for validating machine-learned interatomic potentials☆32Updated last year
- A lightweight python package for reading and writing VASP ML_AB files☆35Updated 3 weeks ago
- GRACE models and gracemaker (as implemented in TensorPotential package)☆50Updated last week
- Clean, Uniform and Refined with Automatic Tracking from Experimental Database (CURATED) COFs☆34Updated last year
- ☆31Updated 2 months ago
- Code for automated fitting of machine learned interatomic potentials.☆71Updated this week
- This repository contains neccessary code to train AnisoNet, an equivariant graph neural network for predicting dielectric tensors of crys…☆11Updated 2 weeks ago
- MatTen: Equivariant Graph Neural Nets for Tensorial Properties of Materials☆36Updated last month
- High-throughput DFT of MOFs using ASE/VASP☆27Updated last year
- Unsupervised identification and analysis of ion-hopping events in solid state electrolytes.☆11Updated 2 months ago
- Phonons from ML force fields☆17Updated 2 months ago
- Tools for machine learnt interatomic potentials☆22Updated this week
- 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