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) | 5.371 | 20.654 | 12.688 | 90.00 | 100.81 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.160 | 20.382 | 12.076 | 90.00 | 99.51 | 90.00 | -930.574 eV | 1.80% | Download CIF |
| MACE-OFF | P21/c (14) | 5.211 | 20.156 | 12.322 | 90.00 | 99.88 | 90.00 | -93656.213 kJ/mol | 1.47% | Download CIF |
| UMA Best | P21/c (14) | 5.373 | 20.658 | 12.689 | 90.00 | 100.81 | 90.00 | -927.844 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.156 | 20.502 | 12.195 | 90.00 | 98.76 | 90.00 | -930.314 eV | 1.63% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.151 | 20.338 | 12.216 | 90.00 | 98.64 | 90.00 | -93656.203 kJ/mol | 1.76% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.349 | 20.540 | 12.430 | 90.00 | 99.05 | 90.00 | -927.713 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.