HEM Structure Comparison Viewer
Compare the original crystal structure against 6 MLIP-relaxed structures and their energies.
Data sourced from the ASE SQLite HEM molecular crystal database.
1 Interactive Structure Viewer (JSmol)
2 Lattice & Energy Comparison
Best match is the relaxed method with the lowest lattice-deviation score versus Original: average relative deviation of a/b/c plus angular deviation of alpha/beta/gamma normalized by 180 degrees. Energies are not used because methods are not on the same scale.
| Method | Space Group | a (Å) | b (Å) | c (Å) | α (°) | β (°) | γ (°) | Energy | Match Score | CIF |
|---|---|---|---|---|---|---|---|---|---|---|
| Original | P-1 (2) | 9.350 | 11.893 | 12.658 | 103.73 | 103.68 | 97.05 | - | - | Download CIF |
| MACE | P-1 (2) | 9.240 | 11.575 | 12.468 | 103.07 | 103.72 | 97.07 | -852.097 eV | 0.96% | Download CIF |
| MACE-OFF | P-1 (2) | 8.904 | 11.798 | 12.217 | 104.19 | 100.99 | 97.53 | -97253.502 kJ/mol | 1.84% | Download CIF |
| UMA Best | P-1 (2) | 9.228 | 11.890 | 12.541 | 103.93 | 102.92 | 97.02 | -850.369 eV | 0.47% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.486 | 11.552 | 12.345 | 103.96 | 104.91 | 95.44 | -852.080 eV | 1.42% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.425 | 11.755 | 12.074 | 107.95 | 104.69 | 93.67 | -97253.374 kJ/mol | 1.89% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.594 | 11.906 | 12.393 | 107.41 | 104.91 | 93.72 | -850.247 eV | 1.57% | Download CIF |
Energies are shown in their native units from the ASE database; MACE-OFF and GAFF+MACE-OFF are reported in kJ/mol, while the other methods are in eV. Values rounded.