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 (4) | 7.899 | 28.659 | 8.560 | 90.00 | 94.67 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 7.865 | 27.972 | 8.335 | 90.00 | 93.08 | 90.00 | -1228.950 eV | 1.06% | Download CIF |
| MACE-OFF | P21 (4) | 7.933 | 28.081 | 8.502 | 90.00 | 95.86 | 90.00 | -173602.706 kJ/mol | 0.63% | Download CIF |
| UMA Best | P21 (4) | 7.890 | 28.610 | 8.552 | 90.00 | 94.73 | 90.00 | -1226.523 eV | 0.07% | Download CIF |
| GAFF+MACE | P21 (4) | 8.013 | 28.295 | 8.071 | 90.00 | 92.09 | 90.00 | -1229.328 eV | 1.64% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 7.895 | 27.908 | 8.571 | 90.00 | 96.40 | 90.00 | -173602.706 kJ/mol | 0.63% | Download CIF |
| GAFF+UMA | P21 (4) | 7.877 | 28.584 | 8.551 | 90.00 | 94.69 | 90.00 | -1226.518 eV | 0.11% | 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.