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 | C2/c (15) | 15.120 | 6.163 | 11.423 | 90.00 | 123.61 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 15.004 | 6.058 | 11.148 | 90.00 | 123.54 | 90.00 | -530.648 eV | 0.82% | Download CIF |
| MACE-OFF | C2/c (15) | 15.234 | 6.080 | 11.055 | 90.00 | 123.30 | 90.00 | -90527.112 kJ/mol | 0.92% | Download CIF |
| UMA Best | C2/c (15) | 15.137 | 6.169 | 11.431 | 90.00 | 123.63 | 90.00 | -524.196 eV | 0.05% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.058 | 8.085 | 9.827 | 72.33 | 73.01 | 68.17 | -265.395 eV | 25.86% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.083 | 8.161 | 9.839 | 74.01 | 73.47 | 68.64 | -45263.458 kJ/mol | 25.78% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.143 | 8.243 | 10.162 | 74.09 | 72.68 | 68.89 | -262.045 eV | 25.50% | 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.