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) | 13.443 | 7.497 | 21.095 | 90.00 | 128.90 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.090 | 7.489 | 20.587 | 90.00 | 127.55 | 90.00 | -1108.357 eV | 0.98% | Download CIF |
| MACE-OFF | P21/c (14) | 12.140 | 6.233 | 19.398 | 90.00 | 127.95 | 90.00 | -116653.232 kJ/mol | 5.85% | Download CIF |
| UMA Best | P21/c (14) | 13.328 | 7.385 | 20.963 | 90.00 | 128.85 | 90.00 | -1103.214 eV | 0.50% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.455 | 7.548 | 20.338 | 90.00 | 124.21 | 90.00 | -1109.020 eV | 2.37% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.236 | 7.069 | 20.510 | 90.00 | 128.80 | 90.00 | -117999.001 kJ/mol | 1.68% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.331 | 7.355 | 20.998 | 90.00 | 128.98 | 90.00 | -1103.217 eV | 0.54% | 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.