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) | 9.446 | 10.817 | 16.187 | 90.00 | 113.77 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.023 | 10.014 | 15.522 | 90.00 | 112.39 | 90.00 | -969.739 eV | 2.80% | Download CIF |
| MACE-OFF | P21/c (14) | 9.378 | 10.635 | 16.154 | 90.00 | 113.97 | 90.00 | -104102.686 kJ/mol | 0.45% | Download CIF |
| UMA Best | P21/c (14) | 9.416 | 10.780 | 16.164 | 90.00 | 113.77 | 90.00 | -961.646 eV | 0.13% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.036 | 10.015 | 15.528 | 90.00 | 112.52 | 90.00 | -969.736 eV | 2.75% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.233 | 10.482 | 16.089 | 90.00 | 114.63 | 90.00 | -104102.772 kJ/mol | 1.07% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.351 | 10.619 | 16.129 | 90.00 | 114.13 | 90.00 | -961.642 eV | 0.57% | 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.