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) | 4.147 | 26.483 | 13.115 | 90.00 | 90.58 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 3.955 | 26.149 | 13.612 | 90.00 | 92.77 | 90.00 | -1020.097 eV | 1.82% | Download CIF |
| MACE-OFF | P21/c (14) | 4.170 | 25.960 | 12.424 | 90.00 | 96.15 | 90.00 | -114014.609 kJ/mol | 1.81% | Download CIF |
| UMA Best | P21/c (14) | 4.141 | 26.391 | 13.108 | 90.00 | 90.88 | 90.00 | -1015.129 eV | 0.12% | Download CIF |
| GAFF+MACE | P21/c (14) | 3.964 | 26.160 | 13.573 | 90.00 | 92.49 | 90.00 | -1020.099 eV | 1.70% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 4.175 | 25.957 | 12.399 | 90.00 | 96.41 | 90.00 | -114014.613 kJ/mol | 1.89% | Download CIF |
| GAFF+UMA | P21/c (14) | 4.137 | 26.411 | 13.083 | 90.00 | 90.88 | 90.00 | -1015.122 eV | 0.15% | 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.