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) | 6.781 | 23.091 | 10.319 | 90.00 | 127.45 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.361 | 24.215 | 9.649 | 90.00 | 126.24 | 90.00 | -866.562 eV | 3.04% | Download CIF |
| MACE-OFF | P21/c (14) | 6.578 | 22.838 | 10.185 | 90.00 | 126.76 | 90.00 | -99550.669 kJ/mol | 0.96% | Download CIF |
| UMA Best | P21/c (14) | 6.786 | 23.138 | 10.285 | 90.00 | 127.69 | 90.00 | -861.765 eV | 0.12% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.317 | 24.476 | 9.552 | 90.00 | 125.50 | 90.00 | -866.599 eV | 3.56% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.341 | 23.681 | 10.299 | 90.00 | 127.81 | 90.00 | -99550.682 kJ/mol | 1.57% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.674 | 24.585 | 10.365 | 90.00 | 128.78 | 90.00 | -861.585 eV | 1.54% | 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.