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) | 9.364 | 10.469 | 12.827 | 90.00 | 94.88 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.248 | 10.681 | 12.125 | 90.00 | 97.35 | 90.00 | -836.340 eV | 1.69% | Download CIF |
| MACE-OFF | P21/c (14) | 9.065 | 10.150 | 12.473 | 90.00 | 96.96 | 90.00 | -97690.961 kJ/mol | 1.69% | Download CIF |
| UMA Best | P21/c (14) | 9.312 | 10.398 | 12.594 | 90.00 | 96.55 | 90.00 | -830.559 eV | 0.66% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.252 | 10.664 | 12.136 | 90.00 | 97.41 | 90.00 | -836.338 eV | 1.64% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.869 | 10.095 | 12.736 | 90.00 | 95.75 | 90.00 | -97690.961 kJ/mol | 1.67% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.675 | 10.635 | 13.420 | 90.00 | 95.18 | 90.00 | -830.260 eV | 2.29% | 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.