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) | 6.928 | 5.554 | 18.233 | 90.00 | 101.42 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.578 | 5.375 | 17.803 | 90.00 | 99.80 | 90.00 | -470.904 eV | 1.92% | Download CIF |
| MACE-OFF | P21/c (14) | 6.758 | 5.443 | 17.894 | 90.00 | 100.11 | 90.00 | -57820.614 kJ/mol | 1.17% | Download CIF |
| UMA Best | P21/c (14) | 6.917 | 5.545 | 18.209 | 90.00 | 101.34 | 90.00 | -469.065 eV | 0.08% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.518 | 5.351 | 17.999 | 90.00 | 98.18 | 90.00 | -470.898 eV | 2.11% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.863 | 5.232 | 18.204 | 90.00 | 99.51 | 90.00 | -57820.573 kJ/mol | 1.33% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.979 | 5.421 | 18.448 | 90.00 | 100.11 | 90.00 | -469.019 eV | 0.84% | 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.