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) | 15.738 | 10.586 | 7.085 | 90.00 | 90.02 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 15.656 | 10.647 | 7.199 | 90.00 | 90.49 | 90.00 | -807.206 eV | 0.50% | Download CIF |
| MACE-OFF | P21/c (14) | 15.686 | 10.535 | 6.957 | 90.00 | 90.11 | 90.00 | -103480.521 kJ/mol | 0.44% | Download CIF |
| UMA Best | P21/c (14) | 15.754 | 10.599 | 7.094 | 90.00 | 90.00 | 90.00 | -803.944 eV | 0.06% | Download CIF |
| GAFF+MACE | P21/c (14) | 15.493 | 9.424 | 8.078 | 90.00 | 92.07 | 90.00 | -807.295 eV | 4.62% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 15.765 | 9.666 | 7.484 | 90.00 | 97.48 | 90.00 | -103479.893 kJ/mol | 3.11% | Download CIF |
| GAFF+UMA | P21/c (14) | 16.665 | 9.767 | 7.545 | 90.00 | 97.27 | 90.00 | -803.726 eV | 4.02% | 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.