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) | 11.010 | 10.040 | 18.604 | 90.00 | 97.32 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.684 | 10.145 | 18.386 | 90.00 | 98.40 | 90.00 | -1387.798 eV | 0.96% | Download CIF |
| MACE-OFF | P21/c (14) | 10.890 | 10.027 | 18.387 | 90.00 | 98.41 | 90.00 | -164798.567 kJ/mol | 0.50% | Download CIF |
| UMA Best | P21/c (14) | 11.014 | 10.042 | 18.609 | 90.00 | 97.32 | 90.00 | -1381.628 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.675 | 10.101 | 18.331 | 90.00 | 98.65 | 90.00 | -1387.834 eV | 0.98% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.721 | 10.151 | 18.296 | 90.00 | 99.85 | 90.00 | -164798.681 kJ/mol | 1.13% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.914 | 10.283 | 18.605 | 90.00 | 98.55 | 90.00 | -1381.493 eV | 0.67% | 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.