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 | C2 (5) | 17.969 | 11.056 | 19.839 | 90.00 | 90.53 | 90.00 | - | - | Download CIF |
| MACE | C2 (5) | 18.514 | 10.755 | 19.608 | 90.00 | 91.13 | 90.00 | -2634.413 eV | 1.21% | Download CIF |
| MACE-OFF | C2 (5) | 17.860 | 10.908 | 19.709 | 90.00 | 91.31 | 90.00 | -327281.004 kJ/mol | 0.51% | Download CIF |
| UMA Best | C2 (5) | 18.070 | 11.080 | 19.957 | 90.00 | 90.27 | 90.00 | -2626.784 eV | 0.25% | Download CIF |
| GAFF+MACE | C2 (5) | 17.786 | 10.803 | 20.420 | 90.00 | 90.90 | 90.00 | -2634.260 eV | 1.07% | Download CIF |
| GAFF+MACE-OFF | C2 (5) | 17.267 | 10.932 | 20.214 | 90.00 | 91.52 | 90.00 | -327280.978 kJ/mol | 1.24% | Download CIF |
| GAFF+UMA | C2 (5) | 17.580 | 11.142 | 20.523 | 90.00 | 91.03 | 90.00 | -2626.649 eV | 1.11% | 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.