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) | 9.988 | 16.602 | 13.758 | 90.00 | 101.75 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.333 | 16.291 | 13.400 | 90.00 | 106.57 | 90.00 | -1369.935 eV | 2.29% | Download CIF |
| MACE-OFF | P21/c (14) | 8.570 | 16.359 | 13.547 | 90.00 | 101.84 | 90.00 | -158015.642 kJ/mol | 2.88% | Download CIF |
| UMA Best | P21/c (14) | 8.996 | 16.517 | 13.624 | 90.00 | 101.96 | 90.00 | -1366.387 eV | 1.92% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.135 | 16.551 | 13.316 | 90.00 | 105.51 | 90.00 | -1369.909 eV | 2.36% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.540 | 16.497 | 13.623 | 90.00 | 102.49 | 90.00 | -158015.524 kJ/mol | 2.75% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.838 | 16.636 | 13.728 | 90.00 | 102.37 | 90.00 | -1366.342 eV | 2.05% | 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.