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 | C2/c (15) | 35.736 | 11.451 | 15.313 | 90.00 | 98.38 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 35.036 | 11.378 | 14.818 | 90.00 | 98.90 | 90.00 | -3784.566 eV | 1.02% | Download CIF |
| MACE-OFF | C2/c (15) | 35.289 | 11.377 | 15.083 | 90.00 | 98.51 | 90.00 | -391919.284 kJ/mol | 0.58% | Download CIF |
| UMA Best | C2/c (15) | 35.740 | 11.453 | 15.314 | 90.00 | 98.38 | 90.00 | -3767.852 eV | 0.01% | Download CIF |
| GAFF+MACE | C2/c (15) | 34.571 | 11.360 | 14.037 | 90.00 | 95.34 | 90.00 | -3786.453 eV | 2.35% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 34.460 | 11.294 | 14.478 | 90.00 | 95.61 | 90.00 | -391920.264 kJ/mol | 1.99% | Download CIF |
| GAFF+UMA | C2/c (15) | 35.008 | 11.474 | 14.624 | 90.00 | 95.32 | 90.00 | -3768.002 eV | 1.41% | 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.