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) | 8.459 | 16.942 | 6.683 | 90.00 | 96.93 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.303 | 16.882 | 6.545 | 90.00 | 102.14 | 90.00 | -620.163 eV | 1.19% | Download CIF |
| MACE-OFF | P21/c (14) | 8.341 | 16.672 | 6.534 | 90.00 | 97.63 | 90.00 | -102863.756 kJ/mol | 0.93% | Download CIF |
| UMA Best | P21/c (14) | 8.464 | 17.006 | 6.605 | 90.00 | 97.27 | 90.00 | -616.489 eV | 0.30% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.351 | 16.876 | 6.483 | 90.00 | 98.41 | 90.00 | -619.892 eV | 0.91% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.310 | 16.252 | 7.051 | 90.00 | 105.34 | 90.00 | -102863.698 kJ/mol | 2.67% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.457 | 16.191 | 7.377 | 90.00 | 101.56 | 90.00 | -616.330 eV | 2.90% | 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.