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 | P1 (1) | 6.118 | 7.734 | 9.953 | 72.87 | 79.47 | 81.83 | - | - | Download CIF |
| MACE | P1 (1) | 5.964 | 7.765 | 9.897 | 72.91 | 80.69 | 80.75 | -302.781 eV | 0.80% | Download CIF |
| MACE-OFF | P1 (1) | 6.014 | 7.566 | 9.799 | 73.53 | 79.67 | 81.81 | -33625.116 kJ/mol | 0.98% | Download CIF |
| UMA Best | P1 (1) | 6.126 | 7.745 | 9.964 | 72.90 | 79.47 | 81.80 | -301.463 eV | 0.07% | Download CIF |
| GAFF+MACE | P1 (1) | 6.077 | 7.564 | 10.023 | 72.49 | 81.51 | 81.37 | -302.722 eV | 0.86% | Download CIF |
| GAFF+MACE-OFF | P1 (1) | 5.989 | 7.448 | 9.954 | 73.20 | 81.57 | 81.29 | -33625.096 kJ/mol | 1.24% | Download CIF |
| GAFF+UMA | P1 (1) | 6.114 | 7.602 | 10.184 | 71.95 | 81.91 | 81.61 | -301.441 eV | 1.01% | 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.