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) | 14.556 | 5.540 | 18.194 | 90.00 | 95.12 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 14.343 | 5.398 | 17.733 | 90.00 | 96.11 | 90.00 | -988.521 eV | 1.19% | Download CIF |
| MACE-OFF | P21/c (14) | 14.175 | 5.340 | 17.761 | 90.00 | 94.21 | 90.00 | -118494.695 kJ/mol | 1.52% | Download CIF |
| UMA Best | P21/c (14) | 14.494 | 5.512 | 18.114 | 90.00 | 95.18 | 90.00 | -984.392 eV | 0.23% | Download CIF |
| GAFF+MACE | P21/c (14) | 14.348 | 5.402 | 17.950 | 90.00 | 97.27 | 90.00 | -988.528 eV | 1.08% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 14.112 | 5.383 | 17.904 | 90.00 | 94.87 | 90.00 | -118494.649 kJ/mol | 1.27% | Download CIF |
| GAFF+UMA | P21/c (14) | 14.335 | 5.514 | 18.229 | 90.00 | 96.04 | 90.00 | -984.346 eV | 0.45% | 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.