Add DFT PECs - Githubissues

atomind-ai / mlip-arena

Fair and transparent benchmark of machine-learned interatomic potentials (MLIPs), beyond basic error metrics

Apache License 2.0

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Open chiang-yuan opened 1 month ago

chiang-yuan commented 1 month ago

Add PBE, PBE0 diatomics using local orbitals (or plane wave w/ high energy cutoff and wavefunction init)
wB97M-V (?)

chiang-yuan commented 3 weeks ago