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) | 10.685 | 10.172 | 12.309 | 90.00 | 106.72 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.427 | 10.234 | 12.021 | 90.00 | 103.67 | 90.00 | -881.895 eV | 1.18% | Download CIF |
| MACE-OFF | P21/c (14) | 10.395 | 9.787 | 12.339 | 90.00 | 107.22 | 90.00 | -93370.596 kJ/mol | 1.17% | Download CIF |
| UMA Best | P21/c (14) | 10.655 | 10.120 | 12.281 | 90.00 | 106.61 | 90.00 | -881.578 eV | 0.18% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.339 | 10.875 | 11.689 | 90.00 | 102.99 | 90.00 | -881.232 eV | 2.88% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.333 | 10.330 | 11.898 | 90.00 | 103.41 | 90.00 | -93369.747 kJ/mol | 1.67% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.484 | 10.553 | 11.942 | 90.00 | 103.78 | 90.00 | -880.988 eV | 1.71% | 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.