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) | 9.282 | 10.825 | 16.683 | 90.00 | 93.63 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.834 | 10.351 | 17.259 | 90.00 | 94.13 | 90.00 | -1174.804 eV | 2.16% | Download CIF |
| MACE-OFF | P21/c (14) | 9.192 | 10.640 | 15.974 | 90.00 | 95.09 | 90.00 | -136129.154 kJ/mol | 1.29% | Download CIF |
| UMA Best | P21/c (14) | 9.268 | 10.756 | 16.543 | 90.00 | 94.23 | 90.00 | -1169.419 eV | 0.33% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.921 | 10.378 | 17.210 | 90.00 | 94.35 | 90.00 | -1174.539 eV | 1.93% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.034 | 10.547 | 16.282 | 90.00 | 96.51 | 90.00 | -136129.166 kJ/mol | 1.54% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.055 | 10.660 | 17.085 | 90.00 | 96.32 | 90.00 | -1169.250 eV | 1.31% | 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.