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) | 8.564 | 22.313 | 26.081 | 90.00 | 106.09 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.225 | 23.012 | 25.389 | 90.00 | 105.24 | 90.00 | -3171.355 eV | 1.70% | Download CIF |
| MACE-OFF | P21/c (14) | 8.157 | 22.316 | 25.534 | 90.00 | 106.55 | 90.00 | -291327.739 kJ/mol | 1.19% | Download CIF |
| UMA Best | P21/c (14) | 8.320 | 22.448 | 25.820 | 90.00 | 106.14 | 90.00 | -3163.390 eV | 0.75% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.346 | 21.660 | 24.421 | 90.00 | 110.01 | 90.00 | -3169.883 eV | 3.43% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.854 | 21.599 | 24.195 | 90.00 | 109.14 | 90.00 | -291327.530 kJ/mol | 2.59% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.127 | 21.641 | 24.553 | 90.00 | 109.29 | 90.00 | -3162.581 eV | 2.87% | 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.