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) | 13.121 | 6.516 | 21.308 | 90.00 | 118.48 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.573 | 6.455 | 20.850 | 90.00 | 110.94 | 90.00 | -1067.405 eV | 1.91% | Download CIF |
| MACE-OFF | P21/c (14) | 12.804 | 6.255 | 20.378 | 90.00 | 117.78 | 90.00 | -111982.417 kJ/mol | 1.86% | Download CIF |
| UMA Best | P21/c (14) | 13.123 | 6.518 | 21.311 | 90.00 | 118.47 | 90.00 | -1064.704 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.367 | 6.336 | 20.743 | 90.00 | 107.61 | 90.00 | -1067.231 eV | 2.87% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.543 | 6.295 | 19.799 | 90.00 | 107.93 | 90.00 | -111981.729 kJ/mol | 3.46% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.783 | 6.401 | 20.520 | 90.00 | 109.83 | 90.00 | -1064.365 eV | 2.14% | 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.