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) | 14.616 | 11.051 | 16.508 | 90.00 | 108.17 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 14.599 | 10.242 | 16.246 | 90.00 | 109.59 | 90.00 | -1577.041 eV | 1.63% | Download CIF |
| MACE-OFF | P21 (4) | 14.297 | 10.821 | 16.246 | 90.00 | 108.40 | 90.00 | -198054.660 kJ/mol | 1.00% | Download CIF |
| UMA Best | P21 (4) | 14.620 | 11.053 | 16.515 | 90.00 | 108.18 | 90.00 | -1572.391 eV | 0.02% | Download CIF |
| GAFF+MACE | P21 (4) | 14.557 | 10.097 | 16.461 | 90.00 | 107.38 | 90.00 | -1577.040 eV | 1.63% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 14.291 | 10.713 | 16.267 | 90.00 | 108.00 | 90.00 | -198054.316 kJ/mol | 1.14% | Download CIF |
| GAFF+UMA | P21 (4) | 14.665 | 11.164 | 16.639 | 90.00 | 108.51 | 90.00 | -1572.297 eV | 0.39% | 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.