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) | 10.340 | 10.001 | 14.646 | 90.00 | 115.44 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.033 | 10.092 | 14.390 | 90.00 | 114.86 | 90.00 | -928.428 eV | 0.99% | Download CIF |
| MACE-OFF | P21/c (14) | 10.090 | 9.767 | 14.281 | 90.00 | 114.80 | 90.00 | -103830.008 kJ/mol | 1.27% | Download CIF |
| UMA Best | P21/c (14) | 10.287 | 9.975 | 14.545 | 90.00 | 115.16 | 90.00 | -925.277 eV | 0.27% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.419 | 10.064 | 14.548 | 90.00 | 117.59 | 90.00 | -928.225 eV | 0.54% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.136 | 9.645 | 14.419 | 90.00 | 115.39 | 90.00 | -103829.980 kJ/mol | 1.18% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.807 | 9.840 | 14.838 | 90.00 | 118.67 | 90.00 | -925.002 eV | 1.54% | 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.