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) | 4.977 | 10.392 | 18.634 | 90.00 | 93.06 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 4.860 | 9.761 | 19.437 | 90.00 | 97.28 | 90.00 | -632.592 eV | 2.51% | Download CIF |
| MACE-OFF | P21/c (14) | 4.813 | 10.097 | 18.196 | 90.00 | 91.39 | 90.00 | -70056.327 kJ/mol | 1.57% | Download CIF |
| UMA Best | P21/c (14) | 4.980 | 10.401 | 18.643 | 90.00 | 93.02 | 90.00 | -629.624 eV | 0.04% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.054 | 9.743 | 18.923 | 90.00 | 97.27 | 90.00 | -632.551 eV | 1.95% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 4.977 | 10.033 | 17.504 | 90.00 | 90.74 | 90.00 | -70056.273 kJ/mol | 1.80% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.102 | 10.192 | 17.762 | 90.00 | 90.49 | 90.00 | -629.581 eV | 1.76% | 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.