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) | 16.405 | 14.440 | 11.120 | 90.00 | 95.83 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 16.228 | 13.842 | 10.807 | 90.00 | 95.16 | 90.00 | -1750.880 eV | 1.40% | Download CIF |
| MACE-OFF | P21/c (14) | 16.178 | 13.812 | 11.056 | 90.00 | 96.26 | 90.00 | -191438.460 kJ/mol | 1.09% | Download CIF |
| UMA Best | P21/c (14) | 16.382 | 14.359 | 11.102 | 90.00 | 96.12 | 90.00 | -1741.139 eV | 0.17% | Download CIF |
| GAFF+MACE | P21/c (14) | 16.327 | 14.121 | 10.579 | 90.00 | 94.60 | 90.00 | -1750.840 eV | 1.37% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 16.253 | 13.786 | 10.962 | 90.00 | 95.58 | 90.00 | -191438.451 kJ/mol | 1.17% | Download CIF |
| GAFF+UMA | P21/c (14) | 16.459 | 14.074 | 11.047 | 90.00 | 95.69 | 90.00 | -1741.154 eV | 0.60% | 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.