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) | 10.005 | 21.452 | 10.544 | 90.00 | 104.30 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.601 | 20.859 | 10.273 | 90.00 | 103.54 | 90.00 | -1435.042 eV | 1.63% | Download CIF |
| MACE-OFF | P21/c (14) | 9.994 | 21.471 | 10.514 | 90.00 | 104.35 | 90.00 | -161584.772 kJ/mol | 0.08% | Download CIF |
| UMA Best | P21/c (14) | 9.992 | 21.453 | 10.536 | 90.00 | 104.30 | 90.00 | -1430.214 eV | 0.04% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.392 | 20.242 | 11.212 | 90.00 | 119.12 | 90.00 | -1432.745 eV | 4.01% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.815 | 20.964 | 11.726 | 90.00 | 121.19 | 90.00 | -161585.083 kJ/mol | 5.16% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.461 | 21.049 | 11.618 | 90.00 | 118.61 | 90.00 | -1425.604 eV | 4.10% | 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.