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) | 5.862 | 11.146 | 16.811 | 90.00 | 95.02 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.700 | 11.027 | 16.721 | 90.00 | 93.28 | 90.00 | -719.298 eV | 0.89% | Download CIF |
| MACE-OFF | P21/c (14) | 5.706 | 11.083 | 16.336 | 90.00 | 97.18 | 90.00 | -94603.293 kJ/mol | 1.21% | Download CIF |
| UMA Best | P21/c (14) | 5.864 | 11.158 | 16.817 | 90.00 | 95.05 | 90.00 | -714.384 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 4.012 | 10.915 | 23.893 | 90.00 | 91.14 | 90.00 | -719.819 eV | 12.98% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.580 | 11.006 | 16.732 | 90.00 | 98.20 | 90.00 | -94603.274 kJ/mol | 1.38% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.621 | 10.998 | 17.772 | 90.00 | 95.97 | 90.00 | -714.267 eV | 1.95% | 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.