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) | 7.053 | 18.102 | 11.924 | 90.00 | 106.89 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.684 | 17.189 | 12.130 | 90.00 | 104.65 | 90.00 | -980.433 eV | 2.21% | Download CIF |
| MACE-OFF | P21/c (14) | 6.934 | 17.480 | 11.484 | 90.00 | 107.38 | 90.00 | -109859.332 kJ/mol | 1.51% | Download CIF |
| UMA Best | P21/c (14) | 7.014 | 18.078 | 11.808 | 90.00 | 107.12 | 90.00 | -972.026 eV | 0.30% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.727 | 17.210 | 12.178 | 90.00 | 104.25 | 90.00 | -980.397 eV | 2.19% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.969 | 17.161 | 12.010 | 90.00 | 105.88 | 90.00 | -109859.188 kJ/mol | 1.28% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.960 | 17.489 | 12.182 | 90.00 | 105.69 | 90.00 | -971.939 eV | 1.26% | 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.