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 | P-1 (2) | 7.738 | 10.534 | 14.044 | 70.16 | 86.37 | 81.90 | - | - | Download CIF |
| MACE | P-1 (2) | 7.825 | 10.570 | 13.539 | 71.23 | 84.27 | 85.55 | -731.255 eV | 1.47% | Download CIF |
| MACE-OFF | P-1 (2) | 7.629 | 10.336 | 13.854 | 71.02 | 83.34 | 79.62 | -75949.200 kJ/mol | 1.34% | Download CIF |
| UMA Best | P-1 (2) | 7.740 | 10.542 | 14.055 | 70.15 | 86.36 | 81.87 | -730.569 eV | 0.03% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.646 | 10.697 | 13.385 | 107.23 | 93.48 | 90.37 | -731.170 eV | 6.11% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.565 | 10.453 | 13.715 | 70.22 | 85.71 | 81.27 | -75949.187 kJ/mol | 1.02% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.614 | 10.618 | 13.840 | 70.02 | 88.75 | 83.45 | -730.589 eV | 1.02% | 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.