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) | 14.517 | 12.803 | 17.572 | 90.00 | 126.65 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.918 | 12.905 | 16.978 | 90.00 | 126.18 | 90.00 | -1835.893 eV | 1.43% | Download CIF |
| MACE-OFF | P21/c (14) | 13.992 | 12.896 | 16.845 | 90.00 | 125.19 | 90.00 | -224406.973 kJ/mol | 1.55% | Download CIF |
| UMA Best | P21/c (14) | 14.540 | 12.826 | 17.596 | 90.00 | 126.64 | 90.00 | -1830.148 eV | 0.08% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.919 | 12.891 | 16.992 | 90.00 | 126.16 | 90.00 | -1835.891 eV | 1.40% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.988 | 12.888 | 16.844 | 90.00 | 125.17 | 90.00 | -224406.973 kJ/mol | 1.54% | Download CIF |
| GAFF+UMA | P21/c (14) | 14.606 | 12.685 | 17.934 | 90.00 | 127.29 | 90.00 | -1829.929 eV | 0.66% | 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.