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) | 7.409 | 17.281 | 8.342 | 90.00 | 123.58 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.230 | 17.196 | 8.121 | 90.00 | 123.54 | 90.00 | -630.374 eV | 0.93% | Download CIF |
| MACE-OFF | P21/c (14) | 7.372 | 16.736 | 8.060 | 90.00 | 121.93 | 90.00 | -75972.577 kJ/mol | 1.32% | Download CIF |
| UMA Best | P21/c (14) | 7.447 | 17.295 | 8.552 | 90.00 | 124.16 | 90.00 | -627.158 eV | 0.57% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.190 | 17.210 | 7.886 | 90.00 | 121.91 | 90.00 | -630.348 eV | 1.63% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.332 | 16.647 | 7.977 | 90.00 | 121.95 | 90.00 | -75973.328 kJ/mol | 1.67% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.065 | 18.321 | 8.008 | 90.00 | 120.83 | 90.00 | -627.989 eV | 2.70% | 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.