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 (4) | 8.851 | 6.941 | 9.033 | 90.00 | 93.62 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 8.862 | 6.957 | 9.017 | 90.00 | 93.56 | 90.00 | -390.235 eV | 0.09% | Download CIF |
| MACE-OFF | P21 (4) | 8.586 | 6.848 | 8.716 | 90.00 | 93.24 | 90.00 | -48597.353 kJ/mol | 1.34% | Download CIF |
| UMA Best | P21 (4) | 8.855 | 6.917 | 9.024 | 90.00 | 93.66 | 90.00 | -389.278 eV | 0.08% | Download CIF |
| GAFF+MACE | P21 (4) | 8.752 | 6.977 | 8.912 | 90.00 | 91.43 | 90.00 | -390.161 eV | 0.70% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 8.552 | 6.857 | 8.717 | 90.00 | 91.40 | 90.00 | -48597.342 kJ/mol | 1.56% | Download CIF |
| GAFF+UMA | P21 (4) | 8.783 | 6.929 | 9.022 | 90.00 | 92.76 | 90.00 | -389.174 eV | 0.26% | 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.