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 | P21/c (14) | 6.538 | 16.947 | 10.283 | 90.00 | 120.77 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.333 | 16.322 | 10.006 | 90.00 | 119.54 | 90.00 | -612.168 eV | 1.70% | Download CIF |
| MACE-OFF | P21/c (14) | 6.510 | 16.549 | 10.045 | 90.00 | 120.43 | 90.00 | -102433.329 kJ/mol | 0.88% | Download CIF |
| UMA Best | P21/c (14) | 6.547 | 16.998 | 10.303 | 90.00 | 120.61 | 90.00 | -608.522 eV | 0.12% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.227 | 16.314 | 10.025 | 90.00 | 118.19 | 90.00 | -612.137 eV | 2.07% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.380 | 16.992 | 9.998 | 90.00 | 121.35 | 90.00 | -102433.272 kJ/mol | 0.96% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.191 | 18.478 | 9.975 | 90.00 | 116.40 | 90.00 | -608.242 eV | 3.29% | 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.