dskoda / quests
Quick Uncertainty and Entropy via STructural Similarity
☆30Updated last week
Alternatives and similar repositories for quests:
Users that are interested in quests are comparing it to the libraries listed below
- Particle-mesh based calculations of long-range interactions in PyTorch☆30Updated this week
- GRACE models and gracemaker (as implemented in TensorPotential package)☆27Updated last month
- Some tutorial-style examples for validating machine-learned interatomic potentials☆30Updated last year
- Library for Crystal Symmetry in Rust☆35Updated this week
- ☆23Updated 9 months ago
- Phonons from ML force fields☆17Updated last week
- python workflow toolkit☆37Updated last month
- Benchmarking foundation Machine Learning Potentials with Lattice Thermal Conductivity from Anharmonic Phonons☆14Updated 2 months ago
- Code for automated fitting of machine learned interatomic potentials.☆61Updated last week
- A molecular simulation package integrating MLFFs in MOFs for DAC☆22Updated 2 weeks ago
- Compute neighbor lists for atomistic systems☆33Updated last month
- ☆19Updated 10 months ago
- Fair and transparent benchmark of machine-learned interatomic potentials (MLIPs), beyond basic error metrics☆55Updated this week
- Cross-platform Optimizer for ML Interatomic Potentials☆14Updated 2 months ago
- Tools for machine learnt interatomic potentials☆20Updated this week
- Tutorial exercises for the OPTIMADE API☆15Updated last year
- Active learning workflow developed as a part of the upcoming article "Machine Learning Inter-Atomic Potentials Generation Driven by Activ…☆27Updated 3 years ago
- Description, readme and source-files for crystIT, a python based program to calculated complexity measures for crystal structures based o…☆13Updated 11 months ago
- Symmetry-Adapted Learning of Three-dimensional Electron Densities☆32Updated this week
- A unified platform for fine-tuning atomistic foundation models in chemistry and materials science☆17Updated this week
- Active Learning for Machine Learning Potentials☆48Updated 8 months ago
- Collection of Tutorials on Machine Learning Interatomic Potentials☆14Updated 5 months ago
- Global Optimizer for Clusters, Interfaces, and Adsorbates☆18Updated 2 months ago
- A python library for calculating materials properties from the PES☆70Updated 2 months ago
- TB3Py: Two- and three-body tight-binding calculations for materials☆16Updated 3 months ago
- ⚛ download and manipulate atomistic datasets☆39Updated last month
- This repository contains neccessary code to train AnisoNet, an equivariant graph neural network for predicting dielectric tensors of crys…☆10Updated 6 months ago
- MACE_Osaka24 models☆12Updated 3 weeks ago
- A Python 3 script to visualise atomic displacement using the Vesta file format☆16Updated 4 years ago
- Random symmetric initialization of crystals☆20Updated 7 years ago