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) | 8.169 | 5.978 | 15.726 | 90.00 | 100.69 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.145 | 5.837 | 15.361 | 90.00 | 99.95 | 90.00 | -489.398 eV | 0.90% | Download CIF |
| MACE-OFF | P21/c (14) | 8.522 | 5.777 | 15.171 | 90.00 | 105.58 | 90.00 | -61904.726 kJ/mol | 2.32% | Download CIF |
| UMA Best | P21/c (14) | 8.172 | 5.981 | 15.736 | 90.00 | 100.69 | 90.00 | -488.297 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.334 | 5.720 | 15.398 | 90.00 | 99.44 | 90.00 | -489.400 eV | 1.52% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.861 | 5.683 | 14.891 | 90.00 | 108.46 | 90.00 | -61904.765 kJ/mol | 3.84% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.276 | 5.911 | 15.450 | 90.00 | 104.16 | 90.00 | -488.193 eV | 1.02% | 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.