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) | 11.232 | 17.727 | 7.108 | 90.00 | 94.63 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.657 | 17.485 | 7.442 | 90.00 | 99.46 | 90.00 | -947.936 eV | 2.09% | Download CIF |
| MACE-OFF | P21/c (14) | 11.168 | 17.567 | 7.068 | 90.00 | 94.94 | 90.00 | -127307.945 kJ/mol | 0.37% | Download CIF |
| UMA Best | P21/c (14) | 11.205 | 17.618 | 7.102 | 90.00 | 94.67 | 90.00 | -945.555 eV | 0.16% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.457 | 17.431 | 7.393 | 90.00 | 98.18 | 90.00 | -947.665 eV | 1.61% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.280 | 17.525 | 7.028 | 90.00 | 95.23 | 90.00 | -127307.994 kJ/mol | 0.50% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.170 | 17.584 | 7.137 | 90.00 | 94.83 | 90.00 | -945.483 eV | 0.31% | 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.