MorrowChem / how-to-validate-potentials
Some tutorial-style examples for validating machine-learned interatomic potentials
☆32Updated 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
- A lightweight python package for reading and writing VASP ML_AB files☆35Updated 3 weeks ago
- Quick Uncertainty and Entropy via STructural Similarity☆33Updated last week
- TB3Py: Two- and three-body tight-binding calculations for materials☆16Updated 5 months ago
- GRACE models and gracemaker (as implemented in TensorPotential package)☆50Updated last week
- Phonons from ML force fields☆17Updated 2 months ago
- ☆21Updated last year
- A molecular simulation package integrating MLFFs in MOFs for DAC☆24Updated last week
- Tutorial exercises for the OPTIMADE API☆15Updated last year
- Band structure unfolding made easy!☆46Updated last week
- Deep Modeling for Molecular Simulation 2023, four-day in-person workshop, July 11-14, 2023☆19Updated last year
- python code to calculate inelastic-neutron-scattering dynamic structure factor, S(Q,w), from molecular dynamics trajectories using parall…☆18Updated last month
- Tools for machine learnt interatomic potentials☆22Updated last week
- A flexible workflow for on-the-fly learning of interatomic potential models.☆26Updated 10 months ago
- MD2D: a python module for accurate determination of diffusion coefficient from molecular dynamics☆21Updated 2 years ago
- Random symmetric initialization of crystals☆20Updated 7 years ago
- Code repository for a tutorial based on the "Direct prediction of phonon density of states with Euclidean neural networks"☆28Updated last year
- ☆24Updated 11 months ago
- python workflow toolkit☆37Updated last month
- Benchmarking foundation Machine Learning Potentials with Lattice Thermal Conductivity from Anharmonic Phonons☆15Updated 4 months ago
- Code for automated fitting of machine learned interatomic potentials.☆71Updated this week
- Particle-mesh based calculations of long-range interactions in PyTorch☆35Updated last week
- A python library for calculating materials properties from the PES☆72Updated this week
- A Python 3 script to visualise atomic displacement using the Vesta file format☆17Updated 4 years ago
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆25Updated last year
- Description, readme and source-files for crystIT, a python based program to calculated complexity measures for crystal structures based o…☆14Updated last year
- Library for Crystal Symmetry in Rust☆43Updated this week
- Fair and transparent benchmark of machine-learned interatomic potentials (MLIPs), beyond basic error metrics☆56Updated last week
- Cross-platform Optimizer for ML Interatomic Potentials☆14Updated 4 months ago
- Heat-conductivity benchmark test for foundational machine-learning potentials☆20Updated last month
- Python bindings for the `buildcell` program for Ab Initio Random Structure Searching (AIRSS)☆17Updated 9 months ago