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) | 11.333 | 16.025 | 7.162 | 90.00 | 95.59 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.287 | 15.886 | 7.008 | 90.00 | 96.15 | 90.00 | -901.563 eV | 0.62% | Download CIF |
| MACE-OFF | P21/c (14) | 10.816 | 15.923 | 6.941 | 90.00 | 93.93 | 90.00 | -113252.510 kJ/mol | 1.53% | Download CIF |
| UMA Best | P21/c (14) | 11.275 | 15.958 | 7.135 | 90.00 | 95.24 | 90.00 | -897.906 eV | 0.25% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.355 | 16.019 | 6.916 | 90.00 | 95.96 | 90.00 | -901.554 eV | 0.65% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.794 | 15.931 | 6.897 | 90.00 | 92.29 | 90.00 | -113252.499 kJ/mol | 1.81% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.191 | 15.766 | 6.721 | 90.00 | 91.11 | 90.00 | -897.529 eV | 2.97% | 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.