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) | 16.812 | 5.994 | 23.772 | 90.00 | 120.04 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 16.805 | 5.967 | 22.694 | 90.00 | 119.29 | 90.00 | -1391.237 eV | 0.91% | Download CIF |
| MACE-OFF | P21/c (14) | 16.633 | 5.801 | 23.259 | 90.00 | 120.20 | 90.00 | -148203.006 kJ/mol | 1.09% | Download CIF |
| UMA Best | P21/c (14) | 16.817 | 5.995 | 23.778 | 90.00 | 120.05 | 90.00 | -1384.946 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 16.774 | 5.950 | 22.786 | 90.00 | 119.18 | 90.00 | -1391.219 eV | 0.93% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 16.780 | 5.700 | 23.203 | 90.00 | 119.67 | 90.00 | -148203.021 kJ/mol | 1.28% | Download CIF |
| GAFF+UMA | P21/c (14) | 17.032 | 5.849 | 23.469 | 90.00 | 119.56 | 90.00 | -1384.854 eV | 0.88% | 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.