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) | 8.237 | 10.809 | 12.045 | 65.64 | 87.16 | 79.58 | - | - | Download CIF |
| MACE | P-1 (2) | 7.811 | 10.853 | 11.912 | 66.69 | 87.64 | 79.74 | -648.185 eV | 1.27% | Download CIF |
| MACE-OFF | P-1 (2) | 8.136 | 10.525 | 11.809 | 65.42 | 87.75 | 79.89 | -74765.821 kJ/mol | 1.08% | Download CIF |
| UMA Best | P-1 (2) | 8.204 | 10.763 | 11.994 | 65.63 | 87.15 | 79.61 | -643.940 eV | 0.21% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.737 | 10.910 | 12.027 | 66.79 | 87.69 | 79.65 | -648.188 eV | 1.35% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.124 | 10.094 | 11.993 | 67.81 | 89.00 | 78.15 | -74765.814 kJ/mol | 1.91% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.193 | 10.446 | 12.159 | 67.93 | 88.36 | 77.39 | -643.817 eV | 1.33% | 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.