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) | 9.245 | 9.878 | 23.185 | 90.00 | 98.93 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.117 | 9.527 | 22.865 | 90.00 | 97.53 | 90.00 | -1425.521 eV | 1.18% | Download CIF |
| MACE-OFF | P21/c (14) | 9.047 | 9.492 | 22.889 | 90.00 | 99.82 | 90.00 | -155390.269 kJ/mol | 1.30% | Download CIF |
| UMA Best | P21/c (14) | 9.240 | 9.869 | 23.158 | 90.00 | 98.93 | 90.00 | -1420.582 eV | 0.04% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.106 | 9.555 | 22.845 | 90.00 | 99.52 | 90.00 | -1425.495 eV | 1.09% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.025 | 9.550 | 22.921 | 90.00 | 101.06 | 90.00 | -155390.271 kJ/mol | 1.34% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.155 | 9.891 | 23.118 | 90.00 | 101.65 | 90.00 | -1420.500 eV | 0.48% | 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.