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) | 28.308 | 6.920 | 18.077 | 90.00 | 117.46 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 28.141 | 6.776 | 17.844 | 90.00 | 118.33 | 90.00 | -2076.427 eV | 0.74% | Download CIF |
| MACE-OFF | C2/c (15) | 27.485 | 6.945 | 17.913 | 90.00 | 117.04 | 90.00 | -259694.845 kJ/mol | 0.74% | Download CIF |
| UMA Best | C2/c (15) | 28.310 | 6.921 | 18.077 | 90.00 | 117.50 | 90.00 | -2070.980 eV | 0.01% | Download CIF |
| GAFF+MACE | C2/c (15) | 28.588 | 6.661 | 17.486 | 90.00 | 117.17 | 90.00 | -2076.473 eV | 1.36% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 26.966 | 7.028 | 18.032 | 90.00 | 117.56 | 90.00 | -259694.966 kJ/mol | 1.10% | Download CIF |
| GAFF+UMA | C2/c (15) | 28.887 | 6.843 | 18.190 | 90.00 | 118.67 | 90.00 | -2070.944 eV | 0.74% | 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.