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) | 5.752 | 12.189 | 23.057 | 80.68 | 88.53 | 84.64 | - | - | Download CIF |
| MACE | P-1 (2) | 5.789 | 12.216 | 21.931 | 80.84 | 87.22 | 86.17 | -1040.630 eV | 1.24% | Download CIF |
| MACE-OFF | P-1 (2) | 5.606 | 12.155 | 21.564 | 82.23 | 86.29 | 84.44 | -107377.045 kJ/mol | 1.92% | Download CIF |
| UMA Best | P-1 (2) | 5.743 | 12.234 | 22.985 | 80.86 | 88.43 | 84.67 | -1038.438 eV | 0.17% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.050 | 11.736 | 21.525 | 102.08 | 94.94 | 92.47 | -1040.336 eV | 5.89% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 5.958 | 11.563 | 20.916 | 99.44 | 94.88 | 91.81 | -107376.774 kJ/mol | 5.99% | Download CIF |
| GAFF+UMA | P-1 (2) | 5.750 | 12.216 | 22.706 | 78.64 | 87.92 | 84.79 | -1038.379 eV | 0.56% | 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.