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) | 11.382 | 10.234 | 13.516 | 90.00 | 122.86 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.267 | 10.285 | 13.666 | 90.00 | 122.75 | 90.00 | -764.095 eV | 0.45% | Download CIF |
| MACE-OFF | P21/c (14) | 11.500 | 9.759 | 13.712 | 90.00 | 124.46 | 90.00 | -161951.083 kJ/mol | 1.34% | Download CIF |
| UMA | P21/c (14) | 11.519 | 10.449 | 13.798 | 90.00 | 122.93 | 90.00 | -764.013 eV | 0.90% | Download CIF |
| GAFF+MACE Best | P21/c (14) | 11.378 | 10.169 | 13.559 | 90.00 | 121.81 | 90.00 | -764.026 eV | 0.26% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.660 | 9.619 | 13.863 | 90.00 | 125.18 | 90.00 | -161951.083 kJ/mol | 2.05% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.848 | 10.272 | 13.781 | 90.00 | 123.45 | 90.00 | -763.750 eV | 1.13% | 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.