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) | 11.456 | 6.771 | 25.411 | 90.00 | 93.81 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.930 | 6.467 | 25.368 | 90.00 | 93.68 | 90.00 | -1344.510 eV | 1.56% | Download CIF |
| MACE-OFF | P21/c (14) | 11.170 | 6.644 | 25.250 | 90.00 | 92.59 | 90.00 | -153832.069 kJ/mol | 0.95% | Download CIF |
| UMA Best | P21/c (14) | 11.459 | 6.772 | 25.420 | 90.00 | 93.80 | 90.00 | -1335.473 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.937 | 6.476 | 25.333 | 90.00 | 94.00 | 90.00 | -1344.489 eV | 1.55% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.154 | 6.790 | 25.307 | 90.00 | 94.35 | 90.00 | -153831.917 kJ/mol | 0.60% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.238 | 6.780 | 25.598 | 90.00 | 94.71 | 90.00 | -1335.425 eV | 0.55% | 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.