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 | Fdd2 (43) | 12.635 | 59.580 | 6.894 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Fdd2 (43) | 13.318 | 59.226 | 6.778 | 90.00 | 90.00 | 90.00 | -3581.501 eV | 1.28% | Download CIF |
| MACE-OFF | Fdd2 (43) | 12.545 | 59.177 | 6.808 | 90.00 | 90.00 | 90.00 | -414783.847 kJ/mol | 0.44% | Download CIF |
| UMA Best | Fdd2 (43) | 12.799 | 59.674 | 6.899 | 90.00 | 90.00 | 90.00 | -3567.644 eV | 0.25% | Download CIF |
| GAFF+MACE | Fdd2 (43) | 13.574 | 58.833 | 6.774 | 90.00 | 90.00 | 90.00 | -3581.090 eV | 1.74% | Download CIF |
| GAFF+MACE-OFF | Fdd2 (43) | 12.617 | 59.989 | 6.777 | 90.00 | 90.00 | 90.00 | -414783.679 kJ/mol | 0.42% | Download CIF |
| GAFF+UMA | Fdd2 (43) | 13.101 | 60.598 | 6.954 | 90.00 | 90.00 | 90.00 | -3567.392 eV | 1.04% | 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.