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) | 12.724 | 23.490 | 19.499 | 90.00 | 123.62 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.615 | 23.070 | 19.618 | 90.00 | 123.74 | 90.00 | -3138.097 eV | 0.55% | Download CIF |
| MACE-OFF | P21/c (14) | 12.674 | 23.281 | 19.088 | 90.00 | 123.22 | 90.00 | -365875.285 kJ/mol | 0.60% | Download CIF |
| UMA Best | P21/c (14) | 12.729 | 23.497 | 19.502 | 90.00 | 123.63 | 90.00 | -3123.406 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.566 | 23.134 | 19.549 | 90.00 | 123.92 | 90.00 | -3137.968 eV | 0.53% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.666 | 23.342 | 18.723 | 90.00 | 123.82 | 90.00 | -365875.609 kJ/mol | 0.86% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.924 | 23.845 | 19.136 | 90.00 | 124.56 | 90.00 | -3122.984 eV | 0.91% | 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.