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) | 8.722 | 11.078 | 11.296 | 90.00 | 99.97 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.800 | 10.472 | 11.740 | 90.00 | 100.33 | 90.00 | -673.587 eV | 1.75% | Download CIF |
| MACE-OFF | P21/c (14) | 8.222 | 11.477 | 11.020 | 90.00 | 98.87 | 90.00 | -115670.526 kJ/mol | 2.06% | Download CIF |
| UMA Best | P21/c (14) | 8.763 | 11.139 | 11.342 | 90.00 | 99.81 | 90.00 | -672.645 eV | 0.25% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.297 | 11.048 | 12.024 | 90.00 | 101.20 | 90.00 | -673.158 eV | 2.05% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.787 | 10.556 | 11.066 | 90.00 | 97.86 | 90.00 | -115670.426 kJ/mol | 1.44% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.779 | 11.160 | 11.505 | 90.00 | 98.73 | 90.00 | -672.339 eV | 0.66% | 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.