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) | 10.327 | 6.061 | 11.251 | 90.00 | 100.17 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.231 | 5.621 | 11.068 | 90.00 | 99.83 | 90.00 | -431.985 eV | 1.67% | Download CIF |
| MACE-OFF | P21/c (14) | 10.328 | 5.852 | 10.762 | 90.00 | 103.02 | 90.00 | -75765.536 kJ/mol | 1.57% | Download CIF |
| UMA Best | P21/c (14) | 10.341 | 6.069 | 11.267 | 90.00 | 100.19 | 90.00 | -430.859 eV | 0.07% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.405 | 5.895 | 10.851 | 90.00 | 95.81 | 90.00 | -431.735 eV | 1.58% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.872 | 6.342 | 10.427 | 90.00 | 98.21 | 90.00 | -75765.534 kJ/mol | 2.91% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.968 | 6.351 | 11.035 | 90.00 | 97.92 | 90.00 | -430.622 eV | 1.91% | 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.