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) | 8.572 | 9.823 | 15.607 | 73.84 | 74.26 | 76.08 | - | - | Download CIF |
| MACE | P-1 (2) | 8.598 | 9.690 | 15.116 | 75.17 | 74.75 | 75.32 | -791.022 eV | 1.04% | Download CIF |
| MACE-OFF | P-1 (2) | 8.310 | 9.539 | 15.178 | 75.09 | 76.58 | 75.05 | -90315.208 kJ/mol | 1.88% | Download CIF |
| UMA Best | P-1 (2) | 8.574 | 9.832 | 15.614 | 73.88 | 74.32 | 76.03 | -788.828 eV | 0.04% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.594 | 9.745 | 14.903 | 75.54 | 75.00 | 74.39 | -791.021 eV | 1.31% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.247 | 9.570 | 15.113 | 76.88 | 74.95 | 75.46 | -90315.231 kJ/mol | 1.99% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.491 | 9.841 | 15.304 | 75.68 | 73.90 | 75.00 | -788.836 eV | 0.81% | 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.