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) | 9.025 | 5.549 | 21.878 | 90.00 | 98.47 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.690 | 5.252 | 23.376 | 90.00 | 102.83 | 90.00 | -749.678 eV | 3.06% | Download CIF |
| MACE-OFF | P21/c (14) | 8.796 | 5.387 | 21.459 | 90.00 | 96.84 | 90.00 | -88818.736 kJ/mol | 1.38% | Download CIF |
| UMA Best | P21/c (14) | 8.966 | 5.498 | 21.798 | 90.00 | 98.29 | 90.00 | -747.313 eV | 0.34% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.560 | 5.300 | 23.508 | 90.00 | 103.03 | 90.00 | -749.688 eV | 3.27% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.800 | 5.519 | 18.528 | 90.00 | 94.24 | 90.00 | -88818.660 kJ/mol | 4.46% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.833 | 5.647 | 19.207 | 90.00 | 95.18 | 90.00 | -747.192 eV | 4.12% | 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.