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 | R-3 (148) | 26.153 | 26.153 | 17.181 | 90.00 | 90.00 | 120.00 | - | - | Download CIF |
| MACE | R-3 (148) | 25.611 | 25.611 | 17.176 | 90.00 | 90.00 | 120.00 | -6659.120 eV | 0.70% | Download CIF |
| MACE-OFF | R-3 (148) | 25.626 | 25.626 | 17.013 | 90.00 | 90.00 | 120.00 | -711954.243 kJ/mol | 0.83% | Download CIF |
| UMA | R-3 (148) | 26.033 | 26.033 | 17.154 | 90.00 | 90.00 | 120.00 | -6631.782 eV | 0.18% | Download CIF |
| GAFF+MACE | R-3 (148) | 25.614 | 25.614 | 17.206 | 90.00 | 90.00 | 120.00 | -6658.783 eV | 0.71% | Download CIF |
| GAFF+MACE-OFF | R-3 (148) | 25.527 | 25.527 | 17.017 | 90.00 | 90.00 | 120.00 | -711954.280 kJ/mol | 0.96% | Download CIF |
| GAFF+UMA Best | R-3 (148) | 26.063 | 26.063 | 17.163 | 90.00 | 90.00 | 120.00 | -6631.514 eV | 0.13% | 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.