Discovery of new high-pressure phases – integrating high-throughput DFT simulations, graph neural networks, and active learning
Ching-Chien Chen(Purdue University West Lafayette), Alejandro Strachan(Purdue University West Lafayette), Saswat Mishra(Purdue University West Lafayette), Kat Nykiel(Purdue University West Lafayette), Robert J. Appleton(Purdue University West Lafayette)
Cited by 5
Related Papers
Thermal decomposition of RDX from reactive molecular dynamics
|The Journal of Chemical Physics|2005|440
How accurate is density functional theory at high pressures?
|Computational Materials Science|2024|12
Developing a DFT database of high-pressure structures
|Faculty of 1000 Research Ltd|2023|0
Effect of Heusler Phase Precipitation on the Transformation Behaviors of a NiTiHf-Based Shape Memory Alloy
|Metallurgical and Materials Transactions A|2026|0