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) | 12.296 | 6.893 | 16.337 | 90.00 | 108.83 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.963 | 7.090 | 16.082 | 90.00 | 108.07 | 90.00 | -831.101 eV | 1.26% | Download CIF |
| MACE-OFF Best | P21/c (14) | 12.183 | 6.974 | 16.424 | 90.00 | 110.76 | 90.00 | -129629.752 kJ/mol | 0.62% | Download CIF |
| UMA | P21/c (14) | 12.467 | 7.049 | 16.570 | 90.00 | 109.04 | 90.00 | -828.718 eV | 0.87% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.977 | 7.107 | 16.162 | 90.00 | 110.19 | 90.00 | -831.072 eV | 1.25% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.968 | 7.016 | 16.566 | 90.00 | 111.56 | 90.00 | -129629.749 kJ/mol | 1.23% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.361 | 7.073 | 16.501 | 90.00 | 109.59 | 90.00 | -828.630 eV | 0.76% | 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.