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) | 10.316 | 7.538 | 15.873 | 90.00 | 98.64 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.751 | 7.624 | 15.135 | 90.00 | 104.51 | 90.00 | -873.767 eV | 2.21% | Download CIF |
| MACE-OFF | P21/c (14) | 10.156 | 7.322 | 15.755 | 90.00 | 97.76 | 90.00 | -95508.236 kJ/mol | 0.94% | Download CIF |
| UMA Best | P21/c (14) | 10.321 | 7.615 | 15.891 | 90.00 | 98.61 | 90.00 | -871.744 eV | 0.20% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.477 | 7.778 | 17.078 | 90.00 | 99.88 | 90.00 | -873.294 eV | 3.26% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.955 | 7.305 | 16.607 | 90.00 | 100.99 | 90.00 | -95508.139 kJ/mol | 2.09% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.516 | 7.602 | 17.632 | 90.00 | 99.65 | 90.00 | -871.487 eV | 3.37% | 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.