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) | 7.129 | 7.177 | 9.129 | 67.71 | 86.69 | 62.21 | - | - | Download CIF |
| MACE | P-1 (2) | 7.163 | 7.351 | 9.011 | 87.46 | 68.78 | 62.25 | -267.773 eV | 4.19% | Download CIF |
| MACE-OFF | P-1 (2) | 6.858 | 7.088 | 9.026 | 69.52 | 89.34 | 63.85 | -40956.065 kJ/mol | 1.60% | Download CIF |
| UMA Best | P-1 (2) | 7.083 | 7.134 | 9.104 | 67.77 | 86.81 | 62.26 | -267.039 eV | 0.27% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.624 | 7.290 | 9.026 | 111.73 | 91.32 | 104.75 | -267.812 eV | 10.08% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.452 | 7.088 | 9.066 | 67.58 | 88.32 | 70.55 | -40956.317 kJ/mol | 2.84% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.666 | 7.138 | 9.093 | 67.83 | 84.17 | 69.97 | -266.923 eV | 2.20% | 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.