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 | P21/c (14) | 4.484 | 10.188 | 23.460 | 90.00 | 100.02 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 4.484 | 10.188 | 23.460 | 90.00 | 100.02 | 90.00 | - | 0.00% | Download CIF |
| MACE-OFF | P21/c (14) | 4.364 | 10.192 | 23.060 | 90.00 | 99.07 | 90.00 | -100944.345 kJ/mol | 0.83% | Download CIF |
| UMA | P21/c (14) | 4.513 | 10.261 | 23.620 | 90.00 | 100.23 | 90.00 | -718.642 eV | 0.36% | Download CIF |
| GAFF+MACE | P21/c (14) | 4.895 | 10.684 | 21.274 | 90.00 | 99.56 | 90.00 | -718.959 eV | 3.94% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 4.117 | 10.401 | 23.753 | 90.00 | 99.80 | 90.00 | -100944.223 kJ/mol | 1.94% | Download CIF |
| GAFF+UMA | P21/c (14) | 4.409 | 10.331 | 24.146 | 90.00 | 99.68 | 90.00 | -718.561 eV | 1.03% | 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.