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) | 7.431 | 7.856 | 24.569 | 90.00 | 100.32 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.185 | 7.958 | 24.576 | 90.00 | 99.86 | 90.00 | -924.981 eV | 0.82% | Download CIF |
| MACE-OFF | P21/c (14) | 7.438 | 7.570 | 24.192 | 90.00 | 101.53 | 90.00 | -103825.054 kJ/mol | 0.99% | Download CIF |
| UMA Best | P21/c (14) | 7.436 | 7.856 | 24.597 | 90.00 | 100.37 | 90.00 | -921.780 eV | 0.04% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.129 | 8.054 | 24.608 | 90.00 | 100.95 | 90.00 | -924.940 eV | 1.18% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.236 | 7.676 | 24.469 | 90.00 | 103.55 | 90.00 | -103825.014 kJ/mol | 1.19% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.148 | 7.907 | 24.813 | 90.00 | 103.81 | 90.00 | -921.708 eV | 1.23% | 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.