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) | 10.444 | 15.470 | 17.740 | 110.43 | 99.85 | 92.78 | - | - | Download CIF |
| MACE | P-1 (2) | 10.078 | 15.149 | 17.313 | 110.64 | 98.36 | 93.70 | -1586.669 eV | 1.57% | Download CIF |
| MACE-OFF | P-1 (2) | 10.385 | 15.182 | 17.324 | 111.31 | 100.08 | 90.79 | -213329.861 kJ/mol | 1.08% | Download CIF |
| UMA Best | P-1 (2) | 10.425 | 15.431 | 17.676 | 110.50 | 99.88 | 92.59 | -1578.529 eV | 0.16% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.910 | 15.217 | 17.257 | 110.19 | 97.41 | 93.81 | -1586.714 eV | 1.92% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 10.209 | 15.266 | 17.355 | 110.14 | 100.23 | 90.68 | -213329.750 kJ/mol | 1.21% | Download CIF |
| GAFF+UMA | P-1 (2) | 10.043 | 15.219 | 17.592 | 108.02 | 98.57 | 92.88 | -1578.152 eV | 1.40% | 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.