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 | Fdd2 (43) | 18.613 | 26.132 | 8.186 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE Best | Fdd2 (43) | 18.615 | 26.135 | 8.187 | 90.00 | 90.00 | 90.00 | -2453.430 eV | 0.01% | Download CIF |
| MACE-OFF | Fdd2 (43) | 18.611 | 26.141 | 8.187 | 90.00 | 90.00 | 90.00 | -384406.756 kJ/mol | 0.01% | Download CIF |
| UMA | Fdd2 (43) | 19.156 | 26.174 | 8.240 | 90.00 | 90.00 | 90.00 | -2453.050 eV | 0.62% | Download CIF |
| GAFF+MACE | Fdd2 (43) | 18.043 | 26.694 | 8.270 | 90.00 | 90.00 | 90.00 | -2453.552 eV | 1.04% | Download CIF |
| GAFF+MACE-OFF | Fdd2 (43) | 18.447 | 26.308 | 8.386 | 90.00 | 90.00 | 90.00 | -384406.343 kJ/mol | 0.67% | Download CIF |
| GAFF+UMA | Fdd2 (43) | 18.621 | 26.371 | 8.423 | 90.00 | 90.00 | 90.00 | -2452.588 eV | 0.64% | 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.