Table 1 Number of unique structures for the studied ternary carbides found within the AFLOW database, and the number of individual ionic steps (configurations) from their structural relaxations

From: Machine learned interatomic potentials for ternary carbides trained on the AFLOW database

System

AFLOW structures

Configurations

RANDSPG structures

CHfTa

209

6064

6346

CHfZr

210

5811

6356

CMoW

210

5524

6338

CTaTi

211

5831

6347

  1. The number of individual structures generated by RANDSPG that were employed to develop the robust and accurate potentials using the MLIP program package are also provided.
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