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) | 9.107 | 55.697 | 14.249 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Fdd2 (43) | 9.210 | 55.217 | 14.026 | 90.00 | 90.00 | 90.00 | -4933.944 eV | 0.59% | Download CIF |
| MACE-OFF | Fdd2 (43) | 8.633 | 56.852 | 14.073 | 90.00 | 90.00 | 90.00 | -523419.251 kJ/mol | 1.42% | Download CIF |
| UMA Best | Fdd2 (43) | 9.108 | 55.704 | 14.250 | 90.00 | 90.00 | 90.00 | -4922.317 eV | 0.01% | Download CIF |
| GAFF+MACE | Fdd2 (43) | 9.181 | 55.626 | 13.935 | 90.00 | 90.00 | 90.00 | -4934.494 eV | 0.52% | Download CIF |
| GAFF+MACE-OFF | Fdd2 (43) | 8.801 | 56.608 | 13.941 | 90.00 | 90.00 | 90.00 | -523419.120 kJ/mol | 1.19% | Download CIF |
| GAFF+UMA | Fdd2 (43) | 9.164 | 55.915 | 14.087 | 90.00 | 90.00 | 90.00 | -4921.969 eV | 0.36% | 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.