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) | 5.524 | 8.632 | 17.700 | 90.00 | 94.37 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.600 | 8.511 | 17.435 | 90.00 | 95.21 | 90.00 | -570.494 eV | 0.79% | Download CIF |
| MACE-OFF | P21/c (14) | 5.348 | 8.535 | 17.519 | 90.00 | 94.05 | 90.00 | -68486.579 kJ/mol | 0.92% | Download CIF |
| UMA Best | P21/c (14) | 5.528 | 8.635 | 17.720 | 90.00 | 94.33 | 90.00 | -569.016 eV | 0.04% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.693 | 8.277 | 17.771 | 90.00 | 94.18 | 90.00 | -570.419 eV | 1.28% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.444 | 8.400 | 17.550 | 90.00 | 93.46 | 90.00 | -68486.514 kJ/mol | 0.92% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.647 | 8.398 | 17.946 | 90.00 | 93.40 | 90.00 | -568.958 eV | 1.14% | 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.