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) | 7.509 | 7.967 | 10.623 | 75.53 | 83.95 | 69.20 | - | - | Download CIF |
| MACE | P-1 (2) | 7.216 | 8.057 | 10.444 | 77.53 | 85.50 | 70.31 | -387.263 eV | 1.55% | Download CIF |
| MACE-OFF Best | P-1 (2) | 7.439 | 7.956 | 10.608 | 75.35 | 84.22 | 68.73 | -53680.694 kJ/mol | 0.29% | Download CIF |
| UMA | P-1 (2) | 7.548 | 8.013 | 10.681 | 75.43 | 83.83 | 69.14 | -385.799 eV | 0.30% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.032 | 8.090 | 10.521 | 77.87 | 86.35 | 71.25 | -387.274 eV | 2.10% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.382 | 8.061 | 10.709 | 73.57 | 84.13 | 68.11 | -53680.685 kJ/mol | 0.91% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.630 | 8.117 | 11.004 | 69.64 | 81.68 | 67.52 | -385.728 eV | 2.09% | 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.