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) | 6.639 | 22.027 | 8.098 | 90.00 | 100.27 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.350 | 21.672 | 8.043 | 90.00 | 100.56 | 90.00 | -833.597 eV | 1.13% | Download CIF |
| MACE-OFF | P21/c (14) | 6.617 | 21.584 | 7.997 | 90.00 | 99.74 | 90.00 | -127101.333 kJ/mol | 0.65% | Download CIF |
| UMA Best | P21/c (14) | 6.700 | 22.243 | 8.171 | 90.00 | 100.48 | 90.00 | -830.480 eV | 0.49% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.386 | 21.508 | 8.049 | 90.00 | 100.92 | 90.00 | -833.450 eV | 1.19% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.695 | 21.679 | 7.897 | 90.00 | 99.55 | 90.00 | -127101.286 kJ/mol | 0.88% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.813 | 22.684 | 8.021 | 90.00 | 100.45 | 90.00 | -830.391 eV | 1.11% | 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.