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) | 4.107 | 14.069 | 19.526 | 90.00 | 93.39 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 3.794 | 14.221 | 19.562 | 90.00 | 95.48 | 90.00 | -745.292 eV | 1.67% | Download CIF |
| MACE-OFF | P21/c (14) | 3.987 | 14.001 | 18.530 | 90.00 | 91.88 | 90.00 | -84798.392 kJ/mol | 1.56% | Download CIF |
| UMA Best | P21/c (14) | 4.111 | 14.109 | 19.540 | 90.00 | 93.36 | 90.00 | -741.368 eV | 0.08% | Download CIF |
| GAFF+MACE | P21/c (14) | 3.686 | 14.113 | 20.191 | 90.00 | 93.77 | 90.00 | -745.198 eV | 2.36% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 3.832 | 14.123 | 19.003 | 90.00 | 91.54 | 90.00 | -84798.320 kJ/mol | 1.80% | Download CIF |
| GAFF+UMA | P21/c (14) | 3.983 | 14.147 | 20.306 | 90.00 | 93.15 | 90.00 | -741.288 eV | 1.28% | 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.