rpw199912j / matsci_animationLinks
materials science related animations
☆13Updated 9 months ago
Alternatives and similar repositories for matsci_animation
Users that are interested in matsci_animation are comparing it to the libraries listed below
Sorting:
- ☆12Updated 2 weeks ago
- A collection of files related to machine learning force fields☆21Updated 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
- Tools for machine learnt interatomic potentials☆38Updated 3 weeks ago
- Cross-platform Optimizer for ML Interatomic Potentials☆19Updated last month
- Coarse-graining Hybrid and Inorganic Crystals (CHIC) is a Python package for automating the cleaning-up and coarse-graining of crystals a…☆14Updated 11 months ago
- A pymatgen addon for parsing Quantum ESPRESSO files☆25Updated 10 months ago
- ☆17Updated 7 months ago
- python code to calculate inelastic-neutron-scattering dynamic structure factor, S(Q,w), from molecular dynamics trajectories using parall…☆19Updated 2 months ago
- Minimum-strain symmetrization of Bravais lattices☆18Updated 5 years ago
- Calculation of vibrational spectra with quantum nuclear motion☆12Updated last year
- Phonons from ML force fields☆23Updated 3 months ago
- Modulated automation of cluster expansion based on atomate2 and Jobflow☆12Updated last week
- ☆27Updated last month
- Quick Uncertainty and Entropy via STructural Similarity☆50Updated 3 weeks ago
- Unsupervised identification and analysis of ion-hopping events in solid state electrolytes.☆14Updated 3 weeks ago
- Random symmetric initialization of crystals☆23Updated 7 years ago
- Description, readme and source-files for crystIT, a python based program to calculated complexity measures for crystal structures based o…☆16Updated last year
- Tutorial exercises for the OPTIMADE API☆16Updated 2 years ago
- Some tutorial-style examples for validating machine-learned interatomic potentials☆34Updated last year
- dataset augmentation for atomistic machine learning☆20Updated 3 months ago
- MatTen: Equivariant Graph Neural Nets for Tensorial Properties of Materials☆40Updated 3 weeks ago
- Equitrain: A Unified Framework for Training and Fine-tuning Machine Learning Interatomic Potentials☆12Updated 4 months ago
- Heat-conductivity benchmark test for foundational machine-learning potentials☆28Updated 2 months ago
- A Benchmarking Framework for Crystal GNNs☆20Updated last year
- `quansino` is a modular package based on the Atomic Simulation Environment (ASE) for quickly building custom Monte Carlo algorithms☆28Updated 2 weeks ago
- PhaseForge is a framework for high-throughput alloy phase diagram prediction using machine learning interatomic potentials (MLIPs) integr…☆48Updated last month
- ☆10Updated 3 weeks ago
- Library for Crystal Symmetry in Rust☆58Updated this week
- Python package to simulate differential absorption spectra of crystals from first principles☆31Updated 2 months ago