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 (4) | 8.352 | 8.570 | 8.909 | 90.00 | 93.98 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 8.559 | 8.460 | 9.139 | 90.00 | 94.50 | 90.00 | -437.900 eV | 1.11% | Download CIF |
| MACE-OFF | P21 (4) | 8.286 | 8.433 | 8.862 | 90.00 | 94.25 | 90.00 | -55679.109 kJ/mol | 0.51% | Download CIF |
| UMA Best | P21 (4) | 8.405 | 8.636 | 8.974 | 90.00 | 93.93 | 90.00 | -436.241 eV | 0.36% | Download CIF |
| GAFF+MACE | P21 (4) | 8.586 | 8.376 | 9.194 | 90.00 | 93.70 | 90.00 | -437.895 eV | 1.40% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 8.350 | 8.398 | 8.789 | 90.00 | 94.51 | 90.00 | -55679.097 kJ/mol | 0.61% | Download CIF |
| GAFF+UMA | P21 (4) | 8.509 | 8.699 | 8.917 | 90.00 | 93.54 | 90.00 | -436.221 eV | 0.62% | 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.