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) | 7.538 | 8.217 | 19.294 | 90.00 | 99.12 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.610 | 8.108 | 19.235 | 90.00 | 98.16 | 90.00 | -806.485 eV | 0.52% | Download CIF |
| MACE-OFF | P21/c (14) | 7.576 | 8.230 | 18.539 | 90.00 | 100.64 | 90.00 | -97563.233 kJ/mol | 0.90% | Download CIF |
| UMA Best | P21/c (14) | 7.524 | 8.202 | 19.261 | 90.00 | 99.22 | 90.00 | -803.511 eV | 0.10% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.898 | 8.028 | 19.038 | 90.00 | 100.18 | 90.00 | -806.486 eV | 1.50% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.842 | 8.234 | 18.071 | 90.00 | 103.66 | 90.00 | -97563.230 kJ/mol | 2.18% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.016 | 8.184 | 18.650 | 90.00 | 105.47 | 90.00 | -803.462 eV | 2.27% | 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.