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) | 7.567 | 20.420 | 11.790 | 90.00 | 120.01 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.508 | 19.772 | 11.978 | 90.00 | 120.84 | 90.00 | -1090.900 eV | 1.00% | Download CIF |
| MACE-OFF | P21/c (14) | 7.139 | 20.034 | 11.760 | 90.00 | 119.25 | 90.00 | -128234.206 kJ/mol | 1.37% | Download CIF |
| UMA Best | P21/c (14) | 7.466 | 20.330 | 11.877 | 90.00 | 120.37 | 90.00 | -1086.826 eV | 0.45% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.509 | 19.680 | 11.998 | 90.00 | 120.89 | 90.00 | -1090.764 eV | 1.11% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.183 | 19.820 | 11.699 | 90.00 | 118.37 | 90.00 | -128234.211 kJ/mol | 1.62% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.474 | 20.101 | 11.951 | 90.00 | 120.11 | 90.00 | -1086.857 eV | 0.70% | 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.