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 | Pc (7) | 3.797 | 7.199 | 24.732 | 90.00 | 98.53 | 90.00 | - | - | Download CIF |
| MACE | Pc (7) | 4.453 | 6.329 | 25.823 | 90.00 | 97.72 | 90.00 | -335.054 eV | 5.70% | Download CIF |
| MACE-OFF | Pc (7) | 3.541 | 7.003 | 23.212 | 90.00 | 97.19 | 90.00 | -54400.134 kJ/mol | 2.73% | Download CIF |
| UMA Best | Pc (7) | 3.833 | 7.196 | 24.763 | 90.00 | 98.72 | 90.00 | -456.072 eV | 0.20% | Download CIF |
| GAFF+MACE | Pc (7) | 3.722 | 6.956 | 25.136 | 90.00 | 92.41 | 90.00 | -458.048 eV | 1.73% | Download CIF |
| GAFF+MACE-OFF | Pc (7) | 3.746 | 7.148 | 23.943 | 90.00 | 97.35 | 90.00 | -54797.591 kJ/mol | 0.98% | Download CIF |
| GAFF+UMA | Pc (7) | 3.855 | 7.181 | 24.843 | 90.00 | 98.73 | 90.00 | -456.016 eV | 0.39% | 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.