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) | 8.322 | 8.696 | 10.644 | 71.61 | 72.10 | 64.00 | - | - | Download CIF |
| MACE | P-1 (2) | 7.981 | 8.028 | 10.538 | 72.34 | 69.38 | 63.47 | -435.439 eV | 2.50% | Download CIF |
| MACE-OFF | P-1 (2) | 8.012 | 8.445 | 10.400 | 70.56 | 73.72 | 65.53 | -47351.154 kJ/mol | 1.87% | Download CIF |
| UMA Best | P-1 (2) | 8.277 | 8.666 | 10.601 | 71.63 | 71.95 | 63.93 | -431.785 eV | 0.24% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.948 | 7.970 | 10.623 | 70.78 | 69.28 | 65.56 | -435.395 eV | 2.66% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.957 | 8.532 | 10.506 | 70.23 | 72.16 | 66.89 | -47351.131 kJ/mol | 1.66% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.099 | 8.653 | 10.707 | 70.84 | 70.51 | 66.53 | -431.706 eV | 1.08% | 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.