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) | 12.933 | 10.506 | 17.945 | 90.00 | 93.75 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.778 | 10.397 | 17.459 | 90.00 | 94.66 | 90.00 | -1650.261 eV | 0.91% | Download CIF |
| MACE-OFF | P21/c (14) | 12.729 | 10.304 | 17.698 | 90.00 | 95.74 | 90.00 | -166874.885 kJ/mol | 1.00% | Download CIF |
| UMA Best | P21/c (14) | 12.936 | 10.510 | 17.948 | 90.00 | 93.75 | 90.00 | -1640.939 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.781 | 10.396 | 17.461 | 90.00 | 95.24 | 90.00 | -1650.234 eV | 0.96% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.735 | 10.362 | 17.704 | 90.00 | 95.03 | 90.00 | -166874.836 kJ/mol | 0.83% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.931 | 10.538 | 17.918 | 90.00 | 93.93 | 90.00 | -1640.936 eV | 0.09% | 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.