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) | 10.725 | 8.302 | 13.095 | 90.00 | 125.65 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.119 | 8.080 | 14.098 | 90.00 | 128.83 | 90.00 | -602.191 eV | 2.63% | Download CIF |
| MACE-OFF Best | P21/c (14) | 10.725 | 8.302 | 13.095 | 90.00 | 125.65 | 90.00 | - | 0.00% | Download CIF |
| UMA | P21/c (14) | 11.161 | 8.334 | 13.722 | 90.00 | 125.76 | 90.00 | -601.780 eV | 1.55% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.658 | 7.915 | 14.398 | 90.00 | 126.73 | 90.00 | -602.145 eV | 2.64% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.123 | 8.141 | 13.187 | 90.00 | 125.14 | 90.00 | -129934.838 kJ/mol | 1.42% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.828 | 8.317 | 14.074 | 90.00 | 124.28 | 90.00 | -601.752 eV | 1.56% | 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.