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 | P-1 (2) | 10.694 | 11.100 | 12.669 | 78.94 | 83.04 | 74.31 | - | - | Download CIF |
| MACE | P-1 (2) | 10.447 | 11.037 | 12.225 | 80.40 | 87.24 | 73.97 | -959.199 eV | 1.62% | Download CIF |
| MACE-OFF | P-1 (2) | 10.537 | 10.786 | 12.518 | 77.81 | 82.22 | 73.95 | -98996.248 kJ/mol | 1.13% | Download CIF |
| UMA Best | P-1 (2) | 10.697 | 11.102 | 12.676 | 78.92 | 83.04 | 74.32 | -955.818 eV | 0.02% | Download CIF |
| GAFF+MACE | P-1 (2) | 10.443 | 11.037 | 12.218 | 79.79 | 86.98 | 74.69 | -959.209 eV | 1.56% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 10.603 | 10.857 | 12.341 | 79.25 | 85.60 | 74.01 | -98996.177 kJ/mol | 1.23% | Download CIF |
| GAFF+UMA | P-1 (2) | 10.694 | 11.054 | 12.465 | 80.39 | 86.26 | 74.04 | -955.759 eV | 0.80% | 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.