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 | Pc (7) | 11.024 | 8.117 | 15.807 | 90.00 | 114.59 | 90.00 | - | - | Download CIF |
| MACE | Pc (7) | 10.831 | 8.043 | 16.847 | 90.00 | 121.25 | 90.00 | -855.431 eV | 2.16% | Download CIF |
| MACE-OFF | Pc (7) | 10.698 | 7.738 | 15.455 | 90.00 | 113.66 | 90.00 | -95526.593 kJ/mol | 1.73% | Download CIF |
| UMA Best | Pc (7) | 10.892 | 8.001 | 15.687 | 90.00 | 114.03 | 90.00 | -852.950 eV | 0.62% | Download CIF |
| GAFF+MACE | Pc (7) | 11.452 | 7.612 | 17.151 | 90.00 | 120.20 | 90.00 | -855.059 eV | 3.62% | Download CIF |
| GAFF+MACE-OFF | Pc (7) | 11.040 | 7.366 | 16.871 | 90.00 | 118.61 | 90.00 | -95526.416 kJ/mol | 3.06% | Download CIF |
| GAFF+UMA | Pc (7) | 11.467 | 7.557 | 17.111 | 90.00 | 119.30 | 90.00 | -852.634 eV | 3.63% | 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.