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_tutorial
Matcalc software: https://github.com/materialsvirtuallab/matcalc
# Other videos mentioned
1. Overview of machine learned interatomic potentials (theory): https://youtu.be/tWeBrPTrSDE
2. Pymatgen tutorial playlist: https://www.youtube.com/playlist?list=PL7gkuUui8u7_M47KrV4tS4pLwhe7mDAjT
3. Interpreting phonon dispersions: https://www.youtube.com/watch?v=acT6zQbiiio&feature=youtu.be
# 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.org
# 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)
