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) | 6.604 | 10.873 | 20.030 | 90.00 | 92.22 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.389 | 10.266 | 19.273 | 90.00 | 93.57 | 90.00 | -950.231 eV | 2.23% | Download CIF |
| MACE-OFF | P21/c (14) | 6.363 | 10.499 | 19.784 | 90.00 | 94.50 | 90.00 | -105852.498 kJ/mol | 1.60% | Download CIF |
| UMA Best | P21/c (14) | 6.577 | 10.823 | 19.937 | 90.00 | 92.31 | 90.00 | -943.579 eV | 0.23% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.295 | 10.233 | 19.535 | 90.00 | 92.73 | 90.00 | -950.175 eV | 2.22% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.398 | 10.365 | 19.888 | 90.00 | 91.43 | 90.00 | -105852.431 kJ/mol | 1.49% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.283 | 10.594 | 20.821 | 90.00 | 91.85 | 90.00 | -943.061 eV | 1.93% | 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.