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) | 11.550 | 13.183 | 24.879 | 90.00 | 114.89 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.159 | 12.461 | 24.947 | 90.00 | 114.25 | 90.00 | -2416.530 eV | 1.58% | Download CIF |
| MACE-OFF | P21/c (14) | 11.296 | 12.853 | 24.252 | 90.00 | 114.71 | 90.00 | -218060.476 kJ/mol | 1.22% | Download CIF |
| UMA Best | P21/c (14) | 11.443 | 13.058 | 24.810 | 90.00 | 114.30 | 90.00 | -2411.518 eV | 0.41% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.378 | 13.072 | 10.877 | 90.00 | 90.30 | 90.00 | -1207.880 eV | 12.04% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.118 | 13.066 | 10.893 | 90.00 | 90.34 | 90.00 | -109030.286 kJ/mol | 12.41% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.104 | 13.355 | 25.156 | 90.00 | 115.91 | 90.00 | -2411.027 eV | 1.14% | 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.