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) | 15.277 | 4.321 | 19.230 | 90.00 | 106.53 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 14.809 | 4.329 | 19.552 | 90.00 | 105.22 | 90.00 | -815.745 eV | 0.95% | Download CIF |
| MACE-OFF | P21/c (14) | 15.032 | 4.155 | 19.057 | 90.00 | 105.52 | 90.00 | -103072.273 kJ/mol | 1.15% | Download CIF |
| UMA Best | P21/c (14) | 15.422 | 4.375 | 19.532 | 90.00 | 106.93 | 90.00 | -813.112 eV | 0.67% | Download CIF |
| GAFF+MACE | P21/c (14) | 15.372 | 4.100 | 19.949 | 90.00 | 102.30 | 90.00 | -815.319 eV | 1.97% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 15.351 | 4.009 | 19.615 | 90.00 | 101.95 | 90.00 | -103071.903 kJ/mol | 2.04% | Download CIF |
| GAFF+UMA | P21/c (14) | 15.472 | 4.243 | 20.119 | 90.00 | 102.26 | 90.00 | -813.006 eV | 1.68% | 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.