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) | 12.380 | 12.838 | 15.683 | 76.52 | 77.89 | 77.80 | - | - | Download CIF |
| MACE | P-1 (2) | 12.005 | 12.490 | 15.687 | 75.14 | 78.76 | 78.85 | -1602.148 eV | 1.27% | Download CIF |
| MACE-OFF | P-1 (2) | 12.117 | 12.562 | 15.639 | 75.64 | 77.13 | 78.15 | -195290.540 kJ/mol | 0.95% | Download CIF |
| UMA Best | P-1 (2) | 12.370 | 12.820 | 15.710 | 76.39 | 77.76 | 77.75 | -1595.902 eV | 0.09% | Download CIF |
| GAFF+MACE | P-1 (2) | 12.016 | 12.366 | 15.786 | 71.11 | 79.72 | 83.10 | -1602.608 eV | 2.37% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 11.743 | 12.528 | 15.801 | 75.08 | 78.73 | 81.92 | -195290.620 kJ/mol | 1.98% | Download CIF |
| GAFF+UMA | P-1 (2) | 11.976 | 12.685 | 16.037 | 75.83 | 79.22 | 82.20 | -1595.751 eV | 1.71% | 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.