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) | 6.386 | 17.380 | 11.934 | 90.00 | 90.62 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.816 | 17.868 | 12.991 | 90.00 | 91.12 | 90.00 | -873.479 eV | 3.48% | Download CIF |
| MACE-OFF | P21/c (14) | 6.315 | 17.253 | 11.867 | 90.00 | 90.81 | 90.00 | -115830.911 kJ/mol | 0.42% | Download CIF |
| UMA Best | P21/c (14) | 6.394 | 17.467 | 12.006 | 90.00 | 90.39 | 90.00 | -872.643 eV | 0.23% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.203 | 17.169 | 12.578 | 90.00 | 90.93 | 90.00 | -873.245 eV | 1.61% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.484 | 16.421 | 11.863 | 90.00 | 91.46 | 90.00 | -115830.902 kJ/mol | 1.35% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.538 | 16.610 | 12.223 | 90.00 | 90.03 | 90.00 | -872.424 eV | 1.59% | 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.