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) | 8.732 | 13.651 | 7.555 | 90.00 | 111.19 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.642 | 13.270 | 7.330 | 90.00 | 111.11 | 90.00 | -549.001 eV | 1.14% | Download CIF |
| MACE-OFF | P21/c (14) | 8.723 | 13.435 | 7.589 | 90.00 | 111.93 | 90.00 | -80157.273 kJ/mol | 0.43% | Download CIF |
| UMA Best | P21/c (14) | 8.742 | 13.662 | 7.561 | 90.00 | 111.20 | 90.00 | -544.457 eV | 0.05% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.710 | 13.242 | 7.290 | 90.00 | 111.05 | 90.00 | -549.006 eV | 1.14% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.564 | 13.518 | 7.676 | 90.00 | 110.66 | 90.00 | -80157.221 kJ/mol | 0.80% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.680 | 13.495 | 7.715 | 90.00 | 109.99 | 90.00 | -544.331 eV | 0.76% | 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.