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) | 15.204 | 9.589 | 13.128 | 90.00 | 90.69 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 15.023 | 9.408 | 12.802 | 90.00 | 92.35 | 90.00 | -1304.382 eV | 1.08% | Download CIF |
| MACE-OFF | P21/c (14) | 14.756 | 9.377 | 12.756 | 90.00 | 90.58 | 90.00 | -127668.380 kJ/mol | 1.34% | Download CIF |
| UMA Best | P21/c (14) | 15.177 | 9.578 | 13.104 | 90.00 | 90.62 | 90.00 | -1298.298 eV | 0.09% | Download CIF |
| GAFF+MACE | P21/c (14) | 15.043 | 9.352 | 12.826 | 90.00 | 92.43 | 90.00 | -1304.388 eV | 1.13% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 14.800 | 9.342 | 12.910 | 90.00 | 90.57 | 90.00 | -127668.320 kJ/mol | 1.16% | Download CIF |
| GAFF+UMA | P21/c (14) | 15.060 | 9.450 | 13.155 | 90.00 | 90.20 | 90.00 | -1298.262 eV | 0.48% | 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.