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) | 14.519 | 13.880 | 22.569 | 90.00 | 90.23 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 14.992 | 13.278 | 22.224 | 90.00 | 90.43 | 90.00 | -3130.521 eV | 1.54% | Download CIF |
| MACE-OFF | P21/c (14) | 14.391 | 13.747 | 22.465 | 90.00 | 90.19 | 90.00 | -365097.983 kJ/mol | 0.39% | Download CIF |
| UMA Best | P21/c (14) | 14.520 | 13.881 | 22.573 | 90.00 | 90.23 | 90.00 | -3117.006 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 14.338 | 13.931 | 22.979 | 90.00 | 95.30 | 90.00 | -3128.955 eV | 1.04% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 14.226 | 13.858 | 22.366 | 90.00 | 90.37 | 90.00 | -365097.716 kJ/mol | 0.53% | Download CIF |
| GAFF+UMA | P21/c (14) | 14.399 | 14.629 | 22.511 | 90.00 | 102.50 | 90.00 | -3116.582 eV | 2.22% | 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.