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) | 10.581 | 10.548 | 17.552 | 90.00 | 113.67 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.410 | 10.390 | 17.157 | 90.00 | 114.39 | 90.00 | -1182.494 eV | 0.96% | Download CIF |
| MACE-OFF | P21/c (14) | 10.040 | 9.773 | 16.699 | 90.00 | 114.11 | 90.00 | -137718.051 kJ/mol | 2.93% | Download CIF |
| UMA Best | P21/c (14) | 10.538 | 10.521 | 17.474 | 90.00 | 113.69 | 90.00 | -1177.678 eV | 0.19% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.348 | 10.445 | 17.190 | 90.00 | 114.78 | 90.00 | -1182.530 eV | 0.97% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.334 | 10.449 | 17.189 | 90.00 | 115.27 | 90.00 | -138804.126 kJ/mol | 1.04% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.480 | 10.531 | 17.435 | 90.00 | 113.82 | 90.00 | -1177.524 eV | 0.31% | 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.