MorrowChem / how-to-validate-potentials
Some tutorial-style examples for validating machine-learned interatomic potentials
☆34Updated last year
Alternatives and similar repositories for how-to-validate-potentials
Users that are interested in how-to-validate-potentials are comparing it to the libraries listed below
Sorting:
- A lightweight python package for reading and writing VASP ML_AB files☆36Updated 3 months ago
- Quick Uncertainty and Entropy via STructural Similarity☆42Updated 3 weeks ago
- Phonons from ML force fields☆20Updated last month
- Global Optimizer for Clusters, Interfaces, and Adsorbates☆28Updated 2 months ago
- GRACE models and gracemaker (as implemented in TensorPotential package)☆57Updated last month
- ☆21Updated last year
- ☆16Updated 2 weeks ago
- Python bindings for the `buildcell` program for Ab Initio Random Structure Searching (AIRSS)☆18Updated 11 months ago
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆38Updated 2 weeks ago
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆26Updated last year
- TB3Py: Two- and three-body tight-binding calculations for materials☆17Updated 8 months ago
- ☆9Updated 2 months ago
- ☆25Updated last year
- ☆67Updated 2 years ago
- A flexible workflow for on-the-fly learning of interatomic potential models.☆27Updated last week
- MD2D: a python module for accurate determination of diffusion coefficient from molecular dynamics☆21Updated 2 years ago
- Deep Modeling for Molecular Simulation 2023, four-day in-person workshop, July 11-14, 2023☆19Updated last year
- Random symmetric initialization of crystals☆21Updated 7 years ago
- Active Learning for Machine Learning Potentials☆55Updated last year
- Code repository for a tutorial based on the "Direct prediction of phonon density of states with Euclidean neural networks"☆28Updated last year
- Cross-platform Optimizer for ML Interatomic Potentials☆18Updated 6 months ago
- A molecular simulation package integrating MLFFs in MOFs for DAC☆26Updated last month
- python code to calculate inelastic-neutron-scattering dynamic structure factor, S(Q,w), from molecular dynamics trajectories using parall…☆18Updated last week
- ☆29Updated 4 months ago
- This is the source code for paper "Neural Network Potentials for Accelerated Metadynamics of Oxygen Reduction Kinetics at Au-Water Interf…☆22Updated 11 months ago
- Tutorial exercises for the OPTIMADE API☆15Updated last year
- py-sc-fermi is a materials modelling code for calculating self-consistent Fermi energies and defect concentrations under thermodynamic eq…☆28Updated 4 months ago
- Particle-mesh based calculations of long-range interactions in PyTorch☆49Updated last week
- LASP python library including scripts and auto-NNtrain workflow☆19Updated last year
- python workflow toolkit☆39Updated 3 months ago