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) | 7.403 | 5.770 | 39.119 | 90.00 | 93.78 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.219 | 5.770 | 38.495 | 90.00 | 91.17 | 90.00 | -1107.046 eV | 0.92% | Download CIF |
| MACE-OFF | P21/c (14) | 7.068 | 5.631 | 38.501 | 90.00 | 91.20 | 90.00 | -110602.749 kJ/mol | 1.66% | Download CIF |
| UMA Best | P21/c (14) | 7.359 | 5.701 | 39.092 | 90.00 | 93.48 | 90.00 | -1106.221 eV | 0.34% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.156 | 5.817 | 38.283 | 90.00 | 93.13 | 90.00 | -1106.910 eV | 1.11% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.094 | 5.657 | 38.043 | 90.00 | 92.54 | 90.00 | -110602.641 kJ/mol | 1.60% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.318 | 5.737 | 38.731 | 90.00 | 94.80 | 90.00 | -1106.190 eV | 0.55% | 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.