MPA2suite / k_SRME
Heat-conductivity benchmark test for foundational machine-learning potentials
☆23Updated 2 months ago
Alternatives and similar repositories for k_SRME:
Users that are interested in k_SRME are comparing it to the libraries listed below
- Phonons from ML force fields☆18Updated last week
- Some tutorial-style examples for validating machine-learned interatomic potentials☆32Updated last year
- Quick Uncertainty and Entropy via STructural Similarity☆36Updated last week
- Tools for machine learnt interatomic potentials☆24Updated last week
- Benchmarking foundation Machine Learning Potentials with Lattice Thermal Conductivity from Anharmonic Phonons☆16Updated 5 months ago
- MACE_Osaka24 models☆14Updated 3 months ago
- A molecular simulation package integrating MLFFs in MOFs for DAC☆24Updated last month
- Unsupervised identification and analysis of ion-hopping events in solid state electrolytes.☆11Updated 3 months ago
- Fair and transparent benchmark of machine-learned interatomic potentials (MLIPs), beyond basic error metrics☆56Updated this week
- A pymatgen addon for parsing Quantum ESPRESSO files☆19Updated 4 months ago
- Random symmetric initialization of crystals☆21Updated 7 years ago
- This repository contains neccessary code to train AnisoNet, an equivariant graph neural network for predicting dielectric tensors of crys…☆11Updated last month
- Library for Crystal Symmetry in Rust☆46Updated last week
- ☆21Updated last year
- Reproduction of CGCNN with fine-tuning for predicting material properties☆12Updated this week
- Compute neighbor lists for atomistic systems☆52Updated this week
- A high-performance software package for training and evaluating machine-learned XC functionals using the CIDER framework☆11Updated this week
- GRACE models and gracemaker (as implemented in TensorPotential package)☆56Updated last week
- Tutorial exercises for the OPTIMADE API☆15Updated last year
- Generate symmetrized force constants☆20Updated last week
- A unified platform for fine-tuning atomistic foundation models in chemistry and materials science☆20Updated last week
- ⚛ download and manipulate atomistic datasets☆44Updated 4 months ago
- python workflow toolkit☆37Updated last month
- Equitrain: A Unified Framework for Training and Fine-tuning Machine Learning Interatomic Potentials☆11Updated last week
- A Benchmarking Framework for Crystal GNNs☆17Updated last year
- Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIP…☆77Updated this week
- Tutorial to learn basic features of atomate2☆14Updated 6 months ago
- ☆12Updated 2 months ago
- Adds Orb Model functionality to LAMMPS via Python wrapping☆13Updated 2 weeks ago
- Grand canonical optimization of grain boundary phases.☆18Updated this week