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) | 8.616 | 9.690 | 18.290 | 90.00 | 97.63 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.536 | 8.457 | 20.159 | 90.00 | 101.59 | 90.00 | -986.934 eV | 4.34% | Download CIF |
| MACE-OFF | P21/c (14) | 8.544 | 9.124 | 18.365 | 90.00 | 98.65 | 90.00 | -112152.288 kJ/mol | 1.28% | Download CIF |
| UMA Best | P21/c (14) | 8.565 | 9.418 | 18.385 | 90.00 | 99.05 | 90.00 | -981.503 eV | 0.79% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.484 | 8.468 | 20.133 | 90.00 | 101.09 | 90.00 | -986.931 eV | 4.36% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.188 | 8.651 | 19.345 | 90.00 | 96.08 | 90.00 | -112152.494 kJ/mol | 3.72% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.307 | 8.896 | 19.476 | 90.00 | 96.18 | 90.00 | -981.488 eV | 3.18% | 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.