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) | 19.478 | 9.279 | 19.363 | 90.00 | 102.96 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 19.122 | 9.236 | 19.371 | 90.00 | 101.57 | 90.00 | -2194.618 eV | 0.52% | Download CIF |
| MACE-OFF | P21/c (14) | 19.074 | 8.994 | 18.780 | 90.00 | 100.68 | 90.00 | -269083.150 kJ/mol | 1.57% | Download CIF |
| UMA Best | P21/c (14) | 19.482 | 9.280 | 19.366 | 90.00 | 102.95 | 90.00 | -2186.622 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 19.251 | 8.475 | 20.982 | 90.00 | 103.14 | 90.00 | -2194.497 eV | 3.05% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 19.935 | 8.356 | 20.474 | 90.00 | 104.21 | 90.00 | -269081.594 kJ/mol | 3.12% | Download CIF |
| GAFF+UMA | P21/c (14) | 20.025 | 8.589 | 20.927 | 90.00 | 104.57 | 90.00 | -2185.349 eV | 3.20% | 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.