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) | 7.616 | 24.810 | 13.502 | 90.00 | 95.79 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.577 | 24.583 | 13.333 | 90.00 | 96.18 | 90.00 | -1669.736 eV | 0.48% | Download CIF |
| MACE-OFF | P21/c (14) | 7.435 | 24.587 | 13.220 | 90.00 | 96.00 | 90.00 | -195208.698 kJ/mol | 0.91% | Download CIF |
| UMA Best | P21/c (14) | 7.617 | 24.819 | 13.507 | 90.00 | 95.79 | 90.00 | -1664.778 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.620 | 24.320 | 13.372 | 90.00 | 96.09 | 90.00 | -1669.737 eV | 0.53% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.506 | 24.394 | 13.179 | 90.00 | 95.98 | 90.00 | -195208.777 kJ/mol | 0.94% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.612 | 24.559 | 13.363 | 90.00 | 95.98 | 90.00 | -1664.633 eV | 0.37% | 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.