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) | 16.272 | 7.900 | 13.288 | 90.00 | 114.04 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 16.126 | 7.835 | 13.177 | 90.00 | 113.76 | 90.00 | -1077.288 eV | 0.45% | Download CIF |
| MACE-OFF | P21/c (14) | 16.017 | 7.690 | 12.938 | 90.00 | 113.46 | 90.00 | -114273.765 kJ/mol | 1.20% | Download CIF |
| UMA Best | P21/c (14) | 16.278 | 7.903 | 13.292 | 90.00 | 114.06 | 90.00 | -1072.951 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 16.101 | 7.758 | 13.036 | 90.00 | 113.47 | 90.00 | -1077.261 eV | 0.84% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 16.137 | 7.645 | 12.908 | 90.00 | 113.31 | 90.00 | -114273.748 kJ/mol | 1.22% | Download CIF |
| GAFF+UMA | P21/c (14) | 16.429 | 7.820 | 13.132 | 90.00 | 113.45 | 90.00 | -1072.938 eV | 0.58% | 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.