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) | 7.228 | 9.837 | 11.990 | 78.98 | 81.04 | 72.43 | - | - | Download CIF |
| MACE | P-1 (2) | 7.169 | 9.769 | 11.669 | 78.87 | 80.19 | 71.24 | -500.836 eV | 0.90% | Download CIF |
| MACE-OFF | P-1 (2) | 7.127 | 9.610 | 11.819 | 78.40 | 80.54 | 71.84 | -52033.195 kJ/mol | 1.01% | Download CIF |
| UMA Best | P-1 (2) | 7.225 | 9.835 | 11.989 | 78.95 | 81.03 | 72.40 | -498.642 eV | 0.02% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.233 | 9.777 | 11.615 | 78.49 | 80.06 | 70.16 | -500.827 eV | 0.98% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.986 | 9.590 | 11.757 | 78.48 | 80.37 | 71.93 | -52033.232 kJ/mol | 1.46% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.159 | 9.819 | 12.020 | 79.14 | 81.19 | 72.04 | -498.586 eV | 0.30% | 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.