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) | 10.653 | 5.166 | 14.796 | 90.00 | 133.19 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.789 | 5.268 | 15.146 | 90.00 | 133.19 | 90.00 | -439.191 eV | 0.94% | Download CIF |
| MACE-OFF | P21/c (14) | 10.611 | 4.783 | 15.030 | 90.00 | 134.22 | 90.00 | -41506.670 kJ/mol | 1.66% | Download CIF |
| UMA Best | P21/c (14) | 10.693 | 5.188 | 14.857 | 90.00 | 133.18 | 90.00 | -438.172 eV | 0.20% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.509 | 5.561 | 14.422 | 90.00 | 131.53 | 90.00 | -439.152 eV | 2.07% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.470 | 4.887 | 14.814 | 90.00 | 133.69 | 90.00 | -41506.653 kJ/mol | 1.26% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.486 | 5.402 | 14.336 | 90.00 | 131.70 | 90.00 | -438.139 eV | 1.68% | 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.