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 | P21/c (14) | 8.665 | 11.224 | 12.714 | 90.00 | 94.69 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.463 | 11.273 | 12.511 | 90.00 | 95.20 | 90.00 | -835.770 eV | 0.77% | Download CIF |
| MACE-OFF | P21/c (14) | 8.001 | 11.985 | 12.498 | 90.00 | 101.90 | 90.00 | -99421.120 kJ/mol | 3.36% | Download CIF |
| UMA Best | P21/c (14) | 8.580 | 11.188 | 12.694 | 90.00 | 94.74 | 90.00 | -834.076 eV | 0.25% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.322 | 11.449 | 12.542 | 90.00 | 97.04 | 90.00 | -835.764 eV | 1.44% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.887 | 12.059 | 12.578 | 90.00 | 103.53 | 90.00 | -99421.127 kJ/mol | 3.73% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.262 | 11.672 | 12.675 | 90.00 | 100.47 | 90.00 | -833.974 eV | 2.03% | 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.