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) | 12.082 | 5.469 | 24.798 | 90.00 | 100.25 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.686 | 5.546 | 25.237 | 90.00 | 100.41 | 90.00 | -1141.970 eV | 1.09% | Download CIF |
| MACE-OFF | P21/c (14) | 12.016 | 5.384 | 24.344 | 90.00 | 99.65 | 90.00 | -131056.254 kJ/mol | 0.71% | Download CIF |
| UMA Best | P21/c (14) | 12.094 | 5.476 | 24.822 | 90.00 | 100.26 | 90.00 | -1138.607 eV | 0.06% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.665 | 5.558 | 25.139 | 90.00 | 99.88 | 90.00 | -1141.964 eV | 1.11% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.189 | 5.347 | 24.096 | 90.00 | 99.22 | 90.00 | -131056.260 kJ/mol | 1.09% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.234 | 5.473 | 24.618 | 90.00 | 99.60 | 90.00 | -1138.538 eV | 0.40% | 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.