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) | 8.615 | 11.072 | 18.156 | 90.00 | 112.91 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.317 | 10.992 | 18.274 | 90.00 | 114.04 | 90.00 | -1064.447 eV | 0.91% | Download CIF |
| MACE-OFF | P21/c (14) | 8.464 | 10.768 | 17.384 | 90.00 | 113.11 | 90.00 | -127825.457 kJ/mol | 1.48% | Download CIF |
| UMA Best | P21/c (14) | 8.615 | 11.072 | 18.160 | 90.00 | 112.90 | 90.00 | -1061.374 eV | 0.00% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.341 | 10.976 | 18.231 | 90.00 | 114.17 | 90.00 | -1064.435 eV | 0.86% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.491 | 10.784 | 17.304 | 90.00 | 113.73 | 90.00 | -127825.467 kJ/mol | 1.53% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.608 | 11.062 | 17.986 | 90.00 | 113.27 | 90.00 | -1061.126 eV | 0.22% | 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.