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) | 10.110 | 10.543 | 10.574 | 111.88 | 116.29 | 98.53 | - | - | Download CIF |
| MACE | P-1 (2) | 9.659 | 9.928 | 9.970 | 68.98 | 87.60 | 63.47 | -590.354 eV | 12.54% | Download CIF |
| MACE-OFF | P-1 (2) | 9.791 | 10.350 | 10.406 | 112.98 | 115.71 | 98.49 | -63360.889 kJ/mol | 1.25% | Download CIF |
| UMA Best | P-1 (2) | 10.078 | 10.499 | 10.567 | 112.05 | 116.14 | 98.59 | -587.126 eV | 0.17% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.658 | 9.927 | 9.970 | 69.03 | 87.56 | 63.43 | -590.355 eV | 12.55% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.774 | 9.992 | 10.380 | 111.63 | 114.86 | 98.44 | -63360.885 kJ/mol | 1.90% | Download CIF |
| GAFF+UMA | P-1 (2) | 10.046 | 10.158 | 10.630 | 111.97 | 115.93 | 97.42 | -587.120 eV | 0.95% | 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.