rpw199912j / matsci_animationLinks
materials science related animations
☆11Updated 6 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:
- Cross-platform Optimizer for ML Interatomic Potentials☆19Updated this week
- Tools for machine learnt interatomic potentials☆33Updated last week
- A Benchmarking Framework for Crystal GNNs☆19Updated last year
- This repository contains neccessary code to train AnisoNet, an equivariant graph neural network for predicting dielectric tensors of crys…☆11Updated 2 months ago
- Unsupervised identification and analysis of ion-hopping events in solid state electrolytes.☆13Updated 2 weeks ago
- Tutorial exercises for the OPTIMADE API☆15Updated last year
- ☆21Updated 2 weeks ago
- Equitrain: A Unified Framework for Training and Fine-tuning Machine Learning Interatomic Potentials☆12Updated 3 weeks ago
- Quick Uncertainty and Entropy via STructural Similarity☆45Updated 3 weeks ago
- PhaseForge is a framework for high-throughput alloy phase diagram prediction using machine learning interatomic potentials (MLIPs) integr…☆37Updated last week
- Phonons from ML force fields☆21Updated this week
- This git repository will serve as a companion to a forthcoming chapter in "Quantum Chemistry in the Age of Machine Learning"☆14Updated 11 months ago
- Benchmarking foundation Machine Learning Potentials with Lattice Thermal Conductivity from Anharmonic Phonons☆16Updated 8 months ago
- python code to calculate inelastic-neutron-scattering dynamic structure factor, S(Q,w), from molecular dynamics trajectories using parall…☆18Updated 3 weeks ago
- A molecular simulation package integrating MLFFs in MOFs for DAC☆33Updated 2 months ago
- ☆12Updated 5 months ago
- Comprehensive input/output validator. Made with the purpose of ensuring VASP calculations are compatible with Materials Project data, wit…☆13Updated this week
- Python interface for the zeo++ package☆10Updated 10 months ago
- Heat-conductivity benchmark test for foundational machine-learning potentials☆23Updated 5 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 last year
- A collection of files related to machine learning force fields☆21Updated last year
- MACE_Osaka24 models☆15Updated 6 months ago
- Use time-splits for Materials Project entries for generative modeling benchmarking.☆12Updated 2 years ago
- OVITO Python modifier to generate bulk crystal structures with target Warren-Cowley parameters.☆25Updated 5 months ago
- A pymatgen addon for parsing Quantum ESPRESSO files☆23Updated 7 months ago
- Random symmetric initialization of crystals☆22Updated 7 years ago
- Generate symmetrized force constants☆22Updated this week
- zeo++ fork of the LSMO☆15Updated 2 years ago
- Some tutorial-style examples for validating machine-learned interatomic potentials☆34Updated last year
- Vote on whether you think predicted crystal structures could be synthesised☆18Updated 11 months ago