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) | 7.459 | 9.530 | 12.834 | 83.83 | 75.06 | 86.64 | - | - | Download CIF |
| MACE | P-1 (2) | 7.173 | 9.273 | 12.995 | 93.88 | 105.22 | 96.27 | -571.292 eV | 5.91% | Download CIF |
| MACE-OFF | P-1 (2) | 7.178 | 9.361 | 12.476 | 93.98 | 106.46 | 95.77 | -70283.497 kJ/mol | 6.08% | Download CIF |
| UMA Best | P-1 (2) | 7.419 | 9.510 | 12.801 | 83.71 | 74.62 | 86.14 | -569.274 eV | 0.26% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.819 | 8.441 | 14.650 | 79.42 | 82.80 | 77.38 | -571.605 eV | 7.67% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.261 | 9.381 | 12.363 | 81.78 | 73.85 | 85.10 | -70283.352 kJ/mol | 1.76% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.443 | 9.517 | 12.692 | 81.77 | 75.83 | 86.51 | -569.250 eV | 0.52% | 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.