Merge pull request #119 from raimis/ds_fix_grad

Fix the gradient sign for QM9q and SPICE
torchmd · Aug 29, 2022 · 2f6e190 · 2f6e190
2 parents db72e12 + cbc1e04
commit 2f6e190
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diff --git a/torchmdnet/datasets/qm9q.py b/torchmdnet/datasets/qm9q.py
@@ -145,7 +145,7 @@ def sample_iter(self):
                         == "vector : Hartree/Bohr "
                     )
                     dy = (
-                        pt.tensor(mol["gradient_vector"][conf], dtype=pt.float32)
+                        -pt.tensor(mol["gradient_vector"][conf], dtype=pt.float32)
                         * self.HARTREE_TO_EV
                         / self.BORH_TO_ANGSTROM
                     )

diff --git a/torchmdnet/datasets/spice.py b/torchmdnet/datasets/spice.py
@@ -97,7 +97,7 @@ def sample_iter(self):
                 * self.HARTREE_TO_EV
             )
             all_dy = (
-                pt.tensor(mol["dft_total_gradient"], dtype=pt.float32)
+                -pt.tensor(mol["dft_total_gradient"], dtype=pt.float32)
                 * self.HARTREE_TO_EV
                 / self.BORH_TO_ANGSTROM
             )