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 | C2/c (15) | 25.074 | 10.276 | 20.716 | 90.00 | 119.74 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 24.948 | 9.964 | 20.534 | 90.00 | 122.31 | 90.00 | -3074.435 eV | 0.97% | Download CIF |
| MACE-OFF | C2/c (15) | 24.627 | 10.230 | 20.519 | 90.00 | 120.82 | 90.00 | -321581.600 kJ/mol | 0.63% | Download CIF |
| UMA Best | C2/c (15) | 24.937 | 10.276 | 20.666 | 90.00 | 120.25 | 90.00 | -3058.292 eV | 0.18% | Download CIF |
| GAFF+MACE | C2/c (15) | 25.632 | 9.480 | 20.805 | 90.00 | 123.72 | 90.00 | -3075.014 eV | 2.10% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 24.642 | 9.971 | 20.406 | 90.00 | 120.63 | 90.00 | -321581.934 kJ/mol | 1.11% | Download CIF |
| GAFF+UMA | C2/c (15) | 25.093 | 10.091 | 20.856 | 90.00 | 121.13 | 90.00 | -3058.148 eV | 0.55% | 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.