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) | 6.052 | 19.080 | 22.281 | 90.00 | 102.67 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.847 | 18.431 | 22.324 | 90.00 | 102.11 | 90.00 | -1627.009 eV | 1.21% | Download CIF |
| MACE-OFF | P21/c (14) | 5.857 | 18.834 | 21.603 | 90.00 | 104.08 | 90.00 | -177281.653 kJ/mol | 1.39% | Download CIF |
| UMA Best | P21/c (14) | 6.053 | 19.085 | 22.286 | 90.00 | 102.68 | 90.00 | -1621.771 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.857 | 18.287 | 22.444 | 90.00 | 102.15 | 90.00 | -1626.991 eV | 1.40% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.842 | 18.567 | 21.860 | 90.00 | 103.87 | 90.00 | -177281.650 kJ/mol | 1.45% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.987 | 18.826 | 22.165 | 90.00 | 103.32 | 90.00 | -1621.812 eV | 0.55% | 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.