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) | 18.333 | 30.222 | 7.066 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Fdd2 (43) | 18.210 | 29.726 | 6.857 | 90.00 | 90.00 | 90.00 | -2603.189 eV | 0.88% | Download CIF |
| MACE-OFF | Fdd2 (43) | 18.421 | 29.891 | 6.724 | 90.00 | 90.00 | 90.00 | -343549.184 kJ/mol | 1.07% | Download CIF |
| UMA Best | Fdd2 (43) | 18.337 | 30.229 | 7.066 | 90.00 | 90.00 | 90.00 | -2592.478 eV | 0.01% | Download CIF |
| GAFF+MACE | Fdd2 (43) | 18.152 | 29.796 | 6.850 | 90.00 | 90.00 | 90.00 | -2603.188 eV | 0.91% | Download CIF |
| GAFF+MACE-OFF | Fdd2 (43) | 18.336 | 29.930 | 6.896 | 90.00 | 90.00 | 90.00 | -343548.466 kJ/mol | 0.57% | Download CIF |
| GAFF+UMA | Fdd2 (43) | 18.090 | 30.800 | 7.095 | 90.00 | 90.00 | 90.00 | -2591.968 eV | 0.61% | 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.