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) | 15.151 | 6.130 | 12.659 | 90.00 | 94.36 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 14.952 | 6.131 | 12.531 | 90.00 | 93.23 | 90.00 | -763.503 eV | 0.50% | Download CIF |
| MACE-OFF | P21/c (14) | 14.907 | 6.082 | 12.499 | 90.00 | 94.94 | 90.00 | -87067.294 kJ/mol | 0.66% | Download CIF |
| UMA Best | P21/c (14) | 15.151 | 6.148 | 12.665 | 90.00 | 94.34 | 90.00 | -762.278 eV | 0.06% | Download CIF |
| GAFF+MACE | P21/c (14) | 14.727 | 5.823 | 13.442 | 90.00 | 98.03 | 90.00 | -763.218 eV | 2.67% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 14.488 | 5.799 | 13.606 | 90.00 | 99.64 | 90.00 | -87067.250 kJ/mol | 3.36% | Download CIF |
| GAFF+UMA | P21/c (14) | 14.742 | 5.885 | 13.737 | 90.00 | 99.42 | 90.00 | -762.145 eV | 3.00% | 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.