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) | 8.752 | 9.392 | 10.340 | 64.86 | 86.95 | 70.21 | - | - | Download CIF |
| MACE Best | P-1 (2) | 8.680 | 9.367 | 10.318 | 64.74 | 86.79 | 70.02 | -486.046 eV | 0.26% | Download CIF |
| MACE-OFF | P-1 (2) | 8.477 | 9.110 | 9.974 | 64.63 | 87.98 | 69.89 | -37018.045 kJ/mol | 1.76% | Download CIF |
| UMA | P-1 (2) | 8.688 | 9.319 | 10.237 | 64.99 | 87.03 | 70.15 | -485.411 eV | 0.44% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.732 | 9.195 | 10.189 | 113.60 | 90.47 | 109.89 | -486.015 eV | 9.14% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.647 | 9.096 | 9.906 | 66.22 | 89.33 | 69.19 | -37017.999 kJ/mol | 1.86% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.751 | 9.216 | 10.085 | 66.33 | 89.40 | 69.53 | -485.392 eV | 1.15% | 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.