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) | 6.681 | 9.093 | 15.658 | 104.17 | 101.31 | 96.04 | - | - | Download CIF |
| MACE | P-1 (2) | 6.602 | 9.053 | 15.053 | 106.81 | 98.74 | 96.84 | -614.390 eV | 1.47% | Download CIF |
| MACE-OFF | P-1 (2) | 6.554 | 8.900 | 15.252 | 103.85 | 101.59 | 97.12 | -68469.148 kJ/mol | 1.26% | Download CIF |
| UMA Best | P-1 (2) | 6.655 | 9.055 | 15.571 | 104.19 | 101.32 | 96.13 | -611.472 eV | 0.24% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.570 | 9.099 | 14.924 | 106.87 | 98.19 | 97.14 | -614.399 eV | 1.71% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.543 | 8.949 | 15.230 | 103.92 | 101.16 | 96.90 | -68469.144 kJ/mol | 1.18% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.618 | 9.110 | 15.473 | 104.44 | 100.86 | 96.56 | -611.469 eV | 0.50% | 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.