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 | P-1 (2) | 8.136 | 9.965 | 12.912 | 70.08 | 83.70 | 84.11 | - | - | Download CIF |
| MACE | P-1 (2) | 8.092 | 9.709 | 12.898 | 69.79 | 84.57 | 84.14 | -655.157 eV | 0.65% | Download CIF |
| MACE-OFF | P-1 (2) | 7.887 | 9.812 | 12.682 | 70.03 | 83.68 | 83.96 | -71587.265 kJ/mol | 1.08% | Download CIF |
| UMA Best | P-1 (2) | 8.127 | 9.944 | 12.904 | 70.06 | 83.71 | 84.08 | -652.853 eV | 0.07% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.141 | 9.609 | 12.890 | 70.00 | 86.71 | 85.58 | -655.178 eV | 1.06% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.134 | 9.905 | 12.510 | 68.30 | 77.78 | 80.93 | -71587.206 kJ/mol | 1.63% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.481 | 10.030 | 12.527 | 68.00 | 78.53 | 83.01 | -652.662 eV | 2.09% | 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.