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) | 6.945 | 8.685 | 12.390 | 90.00 | 94.44 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.061 | 8.034 | 13.326 | 90.00 | 98.63 | 90.00 | -525.716 eV | 3.18% | Download CIF |
| MACE-OFF | P21/c (14) | 6.796 | 8.255 | 12.792 | 90.00 | 92.15 | 90.00 | -67958.264 kJ/mol | 1.94% | Download CIF |
| UMA Best | P21/c (14) | 7.025 | 8.729 | 12.621 | 90.00 | 94.31 | 90.00 | -524.234 eV | 0.60% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.821 | 8.361 | 13.122 | 90.00 | 90.51 | 90.00 | -526.273 eV | 2.27% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.647 | 8.173 | 13.088 | 90.00 | 93.98 | 90.00 | -67958.283 kJ/mol | 2.68% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.993 | 8.594 | 12.890 | 90.00 | 94.58 | 90.00 | -524.190 eV | 0.98% | 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.