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) | 10.429 | 10.110 | 14.298 | 90.00 | 94.20 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.224 | 9.856 | 14.032 | 90.00 | 95.47 | 90.00 | -999.806 eV | 1.17% | Download CIF |
| MACE-OFF | P21/c (14) | 10.335 | 9.877 | 14.200 | 90.00 | 94.57 | 90.00 | -114451.411 kJ/mol | 0.68% | Download CIF |
| UMA Best | P21/c (14) | 10.451 | 10.085 | 14.310 | 90.00 | 94.29 | 90.00 | -993.350 eV | 0.10% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.244 | 9.669 | 14.183 | 90.00 | 94.88 | 90.00 | -999.793 eV | 1.22% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.405 | 9.744 | 14.060 | 90.00 | 93.03 | 90.00 | -114451.434 kJ/mol | 1.03% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.521 | 9.902 | 14.392 | 90.00 | 93.36 | 90.00 | -993.327 eV | 0.68% | 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.