Quasi Harmonic Workflow / Lattice Constants / Thermal Expansion / Bulkmodulus at temperature #341
Description
Summary
Temperature-dependent thermodynamic properties using the quasiharmonic approximation (QHA) workflow implemented in atomate2. Evaluates MLIP predictions of lattice constants, volume, thermal expansion, bulk modulus heat capacity as a function of temperature and pressure.
Interactive features
- scatter plots
- We could also upload plots of properties over temperature e.g. gruneisen parameter or bulk modulus over temperature?
Category
bulk_crystals
Data availability
Experimental reference data still to be selected.
Computational cost
Medium to High - a minute to several minutes per material (number of materials still to be determined) if we use most of the ICSD High
Additional context
We could use a majority of the ICSD for e.g. the lattice constants. How do we deal with proprietary input data?