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) | 6.765 | 9.377 | 12.911 | 79.69 | 85.14 | 70.49 | - | - | Download CIF |
| MACE | P-1 (2) | 6.606 | 9.196 | 12.490 | 81.23 | 87.90 | 72.41 | -516.198 eV | 1.83% | Download CIF |
| MACE-OFF | P-1 (2) | 6.734 | 9.284 | 12.759 | 79.73 | 84.86 | 70.99 | -67223.779 kJ/mol | 0.52% | Download CIF |
| UMA Best | P-1 (2) | 6.783 | 9.403 | 12.932 | 79.74 | 85.23 | 70.47 | -512.416 eV | 0.13% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.860 | 9.195 | 11.832 | 99.31 | 90.21 | 108.61 | -516.170 eV | 7.77% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.111 | 9.230 | 11.914 | 79.34 | 88.16 | 68.22 | -67223.733 kJ/mol | 2.92% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.147 | 9.497 | 12.203 | 99.13 | 91.73 | 111.67 | -512.359 eV | 8.29% | 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.