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) | 11.303 | 13.741 | 10.614 | 90.00 | 104.33 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.046 | 13.613 | 10.373 | 90.00 | 103.33 | 90.00 | -1090.615 eV | 1.01% | Download CIF |
| MACE-OFF | P21/c (14) | 11.129 | 13.254 | 10.259 | 90.00 | 103.95 | 90.00 | -106605.821 kJ/mol | 1.44% | Download CIF |
| UMA Best | P21/c (14) | 11.325 | 13.734 | 10.553 | 90.00 | 104.32 | 90.00 | -1085.992 eV | 0.14% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.910 | 13.422 | 10.575 | 90.00 | 101.23 | 90.00 | -1090.389 eV | 1.31% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.991 | 13.162 | 10.552 | 90.00 | 102.98 | 90.00 | -106605.713 kJ/mol | 1.39% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.163 | 13.391 | 10.688 | 90.00 | 102.77 | 90.00 | -1085.860 eV | 0.89% | 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.