rpw199912j / matsci_animationLinks
materials science related animations
☆13Updated 8 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:
- A collection of files related to machine learning force fields☆21Updated last year
- A Benchmarking Framework for Crystal GNNs☆20Updated last year
- This repository contains neccessary code to train AnisoNet, an equivariant graph neural network for predicting dielectric tensors of crys…☆12Updated 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 10 months ago
- Quick Uncertainty and Entropy via STructural Similarity☆49Updated this week
- Cross-platform Optimizer for ML Interatomic Potentials☆19Updated last month
- ☆12Updated 2 weeks ago
- Library for Crystal Symmetry in Rust☆57Updated this week
- Tools for machine learnt interatomic potentials☆38Updated this week
- A pymatgen addon for parsing Quantum ESPRESSO files☆24Updated 10 months ago
- Tutorial exercises for the OPTIMADE API☆16Updated 2 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
- Unsupervised identification and analysis of ion-hopping events in solid state electrolytes.☆14Updated last month
- Comprehensive input/output validator. Made with the purpose of ensuring VASP calculations are compatible with Materials Project data, wit…☆13Updated this week
- ☆10Updated last week
- ☆17Updated 6 months ago
- Equitrain: A Unified Framework for Training and Fine-tuning Machine Learning Interatomic Potentials☆12Updated 3 months ago
- Minimum-strain symmetrization of Bravais lattices☆18Updated 5 years ago
- This app is an ASE-base workflow used to reproduce a rational initial SEI morphology at the atomic scale by stochastically placing the cr…☆11Updated last week
- A for finding optimized SQS structures tool written in C++☆50Updated this week
- Heat-conductivity benchmark test for foundational machine-learning potentials☆27Updated 2 months ago
- ☆21Updated last year
- Modulated automation of cluster expansion based on atomate2 and Jobflow☆12Updated last week
- python code to calculate inelastic-neutron-scattering dynamic structure factor, S(Q,w), from molecular dynamics trajectories using parall…☆19Updated last month
- DFT dataset and machine learning models for high entropy alloys☆17Updated last year
- Random symmetric initialization of crystals☆22Updated 7 years ago
- Tutorial to learn basic features of atomate2☆14Updated last year
- An algorithm to match crystal structures atom-to-atom☆53Updated 2 years ago
- PhaseForge is a framework for high-throughput alloy phase diagram prediction using machine learning interatomic potentials (MLIPs) integr…☆46Updated 3 weeks ago
- Phonons from ML force fields☆23Updated 2 months ago