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) | 8.143 | 12.546 | 22.077 | 90.00 | 91.53 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.010 | 12.425 | 21.931 | 90.00 | 92.50 | 90.00 | -1450.001 eV | 0.63% | Download CIF |
| MACE-OFF | P21/c (14) | 7.909 | 12.437 | 21.423 | 90.00 | 91.32 | 90.00 | -157665.982 kJ/mol | 1.14% | Download CIF |
| UMA Best | P21/c (14) | 8.142 | 12.544 | 22.081 | 90.00 | 91.49 | 90.00 | -1446.971 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.974 | 12.189 | 22.500 | 90.00 | 94.37 | 90.00 | -1449.667 eV | 1.40% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.884 | 12.121 | 22.429 | 90.00 | 93.95 | 90.00 | -157665.421 kJ/mol | 1.58% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.024 | 12.216 | 22.570 | 90.00 | 93.91 | 90.00 | -1446.654 eV | 1.27% | 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.