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) | 9.299 | 10.495 | 15.534 | 90.00 | 119.38 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.562 | 9.849 | 15.790 | 90.00 | 124.62 | 90.00 | -835.851 eV | 2.26% | Download CIF |
| MACE-OFF | P21/c (14) | 9.172 | 10.434 | 15.035 | 90.00 | 119.59 | 90.00 | -111676.390 kJ/mol | 0.88% | Download CIF |
| UMA Best | P21/c (14) | 9.178 | 10.467 | 15.274 | 90.00 | 118.79 | 90.00 | -833.138 eV | 0.60% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.567 | 9.852 | 15.731 | 90.00 | 124.48 | 90.00 | -835.848 eV | 2.18% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.450 | 10.402 | 14.704 | 90.00 | 124.09 | 90.00 | -111676.520 kJ/mol | 1.75% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.512 | 10.498 | 15.072 | 90.00 | 122.91 | 90.00 | -832.971 eV | 1.21% | 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.