Resources
This page lists external references that are either: - directly used in ReaxKit development, or - useful background for theory, methods, and physical models used in ReaxKit.
Resource types include: Paper, Review, Book, Spec, Manual,
Tutorial, and Dataset.
Resources Used in Development
These references informed implementation details, algorithms, or validation.
| Type | File | Specific Function/command | Purpose | Resource |
|---|---|---|---|---|
| Paper | equation_of_states.py |
vinet_energy_ev and vinet_energy_trainset |
Rose-Vinet equation of state | Vinet, P., Ferrante, J., Rose, J. H., and Smith, J. R. (1987). Compressibility of solids. J. Geophys. Res., 92(B9), 9319-9325. doi:10.1029/JB092iB09p09319 |
Background, Theory, and Reference Material
These are optional references for deeper context.
| Type | File | Specific Function | Purpose | Resource |
|---|---|---|---|---|
| Manual | trainset_workflow.py |
gen_elastic_trainset and gen_heatfo_trainset |
Obtained cell angle and length values using Material's project API when generating training sets based on elastic and heat-of-formation data | https://docs.materialsproject.org/methodology/materials-methodology/understanding-structures-and-properties-in-the-materials-project |
Note: whenever possible, references should also be cited inline in the relevant module docstrings and docs pages. This page is a central index, not a replacement for local citations.