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) | 3.803 | 30.895 | 8.297 | 90.00 | 106.22 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 3.779 | 30.394 | 8.307 | 90.00 | 106.84 | 90.00 | -642.663 eV | 0.45% | Download CIF |
| MACE-OFF | P21/c (14) | 3.703 | 30.294 | 8.146 | 90.00 | 104.15 | 90.00 | -76367.965 kJ/mol | 1.25% | Download CIF |
| UMA Best | P21/c (14) | 3.803 | 30.911 | 8.298 | 90.00 | 106.19 | 90.00 | -640.532 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 3.771 | 30.691 | 8.396 | 90.00 | 107.56 | 90.00 | -642.578 eV | 0.57% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 3.711 | 30.438 | 8.135 | 90.00 | 103.47 | 90.00 | -76367.937 kJ/mol | 1.23% | Download CIF |
| GAFF+UMA | P21/c (14) | 3.821 | 30.949 | 8.234 | 90.00 | 105.72 | 90.00 | -640.518 eV | 0.28% | 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.