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) | 9.358 | 5.394 | 17.421 | 90.00 | 118.37 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.240 | 5.455 | 18.931 | 90.00 | 125.14 | 90.00 | -442.312 eV | 5.61% | Download CIF |
| MACE-OFF | P21/c (14) | 9.327 | 5.320 | 16.640 | 90.00 | 118.68 | 90.00 | -82963.767 kJ/mol | 1.06% | Download CIF |
| UMA Best | P21/c (14) | 9.450 | 5.410 | 17.548 | 90.00 | 118.74 | 90.00 | -441.138 eV | 0.37% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.976 | 6.501 | 16.557 | 90.00 | 130.84 | 90.00 | -442.386 eV | 8.28% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.202 | 5.440 | 16.152 | 90.00 | 117.53 | 90.00 | -82963.690 kJ/mol | 1.71% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.498 | 5.496 | 17.587 | 90.00 | 120.34 | 90.00 | -441.111 eV | 0.90% | 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.