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) | 6.614 | 11.119 | 15.025 | 90.00 | 91.63 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 6.310 | 10.470 | 14.812 | 90.00 | 90.05 | 90.00 | -725.276 eV | 2.12% | Download CIF |
| MACE-OFF | P21 (4) | 6.480 | 10.970 | 14.785 | 90.00 | 91.85 | 90.00 | -88868.870 kJ/mol | 0.85% | Download CIF |
| UMA Best | P21 (4) | 6.619 | 11.129 | 15.040 | 90.00 | 91.62 | 90.00 | -721.462 eV | 0.04% | Download CIF |
| GAFF+MACE | P21 (4) | 6.353 | 10.745 | 14.643 | 90.00 | 90.46 | 90.00 | -725.047 eV | 1.75% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 6.511 | 10.861 | 14.631 | 90.00 | 91.42 | 90.00 | -88868.875 kJ/mol | 1.11% | Download CIF |
| GAFF+UMA | P21 (4) | 6.672 | 10.999 | 14.879 | 90.00 | 91.33 | 90.00 | -721.340 eV | 0.51% | 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.