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) | 11.230 | 19.132 | 26.619 | 90.00 | 112.35 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.194 | 18.487 | 26.232 | 90.00 | 111.18 | 90.00 | -3520.991 eV | 0.97% | Download CIF |
| MACE-OFF | P21/c (14) | 10.886 | 18.493 | 26.261 | 90.00 | 112.41 | 90.00 | -382817.235 kJ/mol | 1.30% | Download CIF |
| UMA | P21/c (14) | 11.165 | 18.648 | 26.680 | 90.00 | 112.12 | 90.00 | -3504.618 eV | 0.58% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.211 | 18.496 | 26.208 | 90.00 | 111.16 | 90.00 | -3520.993 eV | 0.95% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.857 | 18.662 | 26.159 | 90.00 | 112.40 | 90.00 | -382817.183 kJ/mol | 1.26% | Download CIF |
| GAFF+UMA Best | P21/c (14) | 11.114 | 18.826 | 26.606 | 90.00 | 112.04 | 90.00 | -3504.395 eV | 0.47% | 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.