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) | 6.107 | 6.194 | 9.650 | 90.38 | 92.55 | 108.96 | - | - | Download CIF |
| MACE | P1 (1) | 5.970 | 6.104 | 9.682 | 92.04 | 90.39 | 108.39 | -220.977 eV | 1.08% | Download CIF |
| MACE-OFF | P1 (1) | 5.749 | 6.192 | 9.196 | 88.01 | 81.03 | 75.53 | -32057.844 kJ/mol | 6.15% | Download CIF |
| UMA Best | P1 (1) | 6.113 | 6.194 | 9.657 | 90.41 | 92.48 | 108.96 | -220.042 eV | 0.04% | Download CIF |
| GAFF+MACE | P1 (1) | 5.839 | 6.028 | 10.477 | 89.65 | 86.70 | 64.20 | -220.514 eV | 7.36% | Download CIF |
| GAFF+MACE-OFF | P1 (1) | 5.851 | 6.057 | 9.692 | 90.30 | 90.21 | 112.08 | -32057.517 kJ/mol | 1.65% | Download CIF |
| GAFF+UMA | P1 (1) | 5.856 | 6.182 | 10.589 | 91.95 | 90.13 | 115.65 | -218.981 eV | 3.33% | 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.