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) | 9.878 | 23.387 | 11.100 | 90.00 | 97.32 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.644 | 22.126 | 11.362 | 90.00 | 98.67 | 90.00 | -1667.666 eV | 1.81% | Download CIF |
| MACE-OFF | P21/c (14) | 9.510 | 23.074 | 11.012 | 90.00 | 95.67 | 90.00 | -180841.895 kJ/mol | 1.13% | Download CIF |
| UMA | P21/c (14) | 9.724 | 23.334 | 11.179 | 90.00 | 96.97 | 90.00 | -1659.383 eV | 0.45% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.708 | 22.663 | 11.129 | 90.00 | 98.23 | 90.00 | -1667.482 eV | 0.93% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.618 | 23.102 | 10.978 | 90.00 | 97.30 | 90.00 | -180841.696 kJ/mol | 0.83% | Download CIF |
| GAFF+UMA Best | P21/c (14) | 9.787 | 23.299 | 11.102 | 90.00 | 97.69 | 90.00 | -1659.319 eV | 0.25% | 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.