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 | C2/c (15) | 3.610 | 11.147 | 10.339 | 90.00 | 94.72 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 3.578 | 10.966 | 9.992 | 90.00 | 94.60 | 90.00 | -286.657 eV | 0.99% | Download CIF |
| MACE-OFF | C2/c (15) | 3.278 | 10.978 | 10.235 | 90.00 | 96.86 | 90.00 | -40607.223 kJ/mol | 2.15% | Download CIF |
| UMA Best | C2/c (15) | 3.649 | 11.109 | 10.228 | 90.00 | 94.16 | 90.00 | -286.505 eV | 0.46% | Download CIF |
| GAFF+MACE | P-1 (2) | 3.594 | 5.241 | 10.637 | 94.00 | 93.55 | 101.11 | -143.551 eV | 10.89% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 3.279 | 5.307 | 10.602 | 90.85 | 93.03 | 98.72 | -20303.493 kJ/mol | 11.73% | Download CIF |
| GAFF+UMA | P-1 (2) | 3.579 | 5.431 | 10.869 | 90.15 | 93.91 | 100.16 | -142.990 eV | 10.57% | 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.