Using ML to speedrun materials simulations in Python: matcalc
This video covers how to use the matcalc software to calculate materials properties such as optimized structures and energies, surface energies, phonon dispersions, and elastic tensors.
Code resources
Tutorial file: https://github.com/computron/matcalc_...
Matcalc software: https://github.com/materialsvirtualla...
Other videos mentioned
1. Overview of machine learned interatomic potentials (theory): • ML Meets Molecular Dynamics: A Crash Cours...
2. Pymatgen tutorial playlist: • Learn pymatgen tutorials
3. Interpreting phonon dispersions: • Phonons Explained Visually (Decoding Dispe...
Other resources mentioned:
1. Crystallography Open Database: https://www.crystallography.net/cod/
2. Materials Project: http://www.materialsproject.org
3. Crystalium (surface energies): http://crystalium.materialsvirtuallab...
Chapter guide
00:00 Intro and overview
00:50 Installation
01:30 Basics of matcalc: optimize crystal structure of GaAs using TensorNet trained on MatPES PBE data set
07:30 Switching interatomic potential to TensorNet trained on MatPES r2SCAN data set
08:36 Switching interatomic potential to one packaged with another software (MACE-MP0)
10:35 Calculate the (111) surface energy of Si
13:21 Calculate the phonon dispersion, phonon DOS, and heat capacity of Si
16:37 Use parallelism to calculate the elastic tensor of 25 diverse materials
19:35 Conclusion and more calculation types (e.g., NEB activation barriers)