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) | 10.865 | 11.148 | 16.207 | 72.08 | 89.04 | 62.08 | - | - | Download CIF |
| MACE | P-1 (2) | 10.545 | 10.650 | 16.406 | 106.03 | 90.45 | 118.35 | -1055.591 eV | 9.92% | Download CIF |
| MACE-OFF | P-1 (2) | 10.411 | 10.917 | 15.875 | 71.99 | 87.50 | 62.42 | -114114.630 kJ/mol | 1.57% | Download CIF |
| UMA Best | P-1 (2) | 10.869 | 11.155 | 16.213 | 72.08 | 89.01 | 62.07 | -1051.460 eV | 0.03% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.909 | 10.685 | 17.137 | 93.23 | 106.79 | 114.65 | -1055.604 eV | 11.58% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.653 | 10.997 | 16.793 | 107.55 | 90.37 | 115.83 | -114114.559 kJ/mol | 11.07% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.845 | 11.088 | 17.238 | 95.11 | 106.18 | 114.54 | -1051.192 eV | 11.29% | 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.