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) | 9.178 | 16.136 | 13.621 | 90.00 | 120.38 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.221 | 16.047 | 13.354 | 90.00 | 119.74 | 90.00 | -1157.187 eV | 0.56% | Download CIF |
| MACE-OFF | P21/c (14) | 8.951 | 15.841 | 13.337 | 90.00 | 120.69 | 90.00 | -122546.832 kJ/mol | 1.09% | Download CIF |
| UMA Best | P21/c (14) | 9.156 | 16.106 | 13.572 | 90.00 | 120.33 | 90.00 | -1153.546 eV | 0.14% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.337 | 15.756 | 13.061 | 90.00 | 117.86 | 90.00 | -1157.217 eV | 1.60% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.849 | 15.772 | 13.125 | 90.00 | 119.35 | 90.00 | -122546.837 kJ/mol | 1.68% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.053 | 15.878 | 13.302 | 90.00 | 116.96 | 90.00 | -1153.516 eV | 1.20% | 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.