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) | 10.603 | 10.723 | 16.312 | 95.60 | 105.72 | 110.57 | - | - | Download CIF |
| MACE | P-1 (2) | 10.333 | 10.651 | 16.785 | 98.41 | 103.44 | 112.42 | -1098.604 eV | 1.66% | Download CIF |
| MACE-OFF | P-1 (2) | 10.385 | 10.392 | 16.074 | 95.16 | 106.26 | 110.43 | -132813.155 kJ/mol | 1.20% | Download CIF |
| UMA Best | P-1 (2) | 10.606 | 10.723 | 16.314 | 95.60 | 105.72 | 110.58 | -1094.463 eV | 0.01% | Download CIF |
| GAFF+MACE | P-1 (2) | 10.326 | 10.648 | 16.924 | 98.60 | 102.55 | 113.34 | -1098.619 eV | 2.00% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 10.418 | 10.428 | 16.039 | 108.01 | 94.65 | 109.57 | -132813.146 kJ/mol | 3.30% | Download CIF |
| GAFF+UMA | P-1 (2) | 10.809 | 10.818 | 15.889 | 72.29 | 73.28 | 70.64 | -1094.324 eV | 9.76% | 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.