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) | 13.132 | 17.465 | 6.060 | 90.00 | 102.07 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.686 | 17.449 | 6.143 | 90.00 | 102.91 | 90.00 | -891.191 eV | 0.89% | Download CIF |
| MACE-OFF | P21/c (14) | 13.117 | 17.277 | 6.014 | 90.00 | 101.56 | 90.00 | -127601.630 kJ/mol | 0.37% | Download CIF |
| UMA Best | P21/c (14) | 13.168 | 17.500 | 6.084 | 90.00 | 102.02 | 90.00 | -885.510 eV | 0.15% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.342 | 17.072 | 6.367 | 90.00 | 99.56 | 90.00 | -891.382 eV | 2.45% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.924 | 16.351 | 6.357 | 90.00 | 103.90 | 90.00 | -127601.499 kJ/mol | 2.31% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.932 | 16.935 | 6.486 | 90.00 | 102.67 | 90.00 | -885.261 eV | 1.98% | 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.