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About periodic boundary conditions(PBC)

Status: Open.

#122 In openmm/spice-dataset;

· lingcon01 opened on May 11, 2025

Number of SCF iterations per sample?

Status: Open.

#121 In openmm/spice-dataset;

· jeevster opened on Apr 30, 2025

Add new publication reference to README?

Status: Open.

#112 In openmm/spice-dataset;

· jchodera opened on Oct 1, 2024

Some calculations may converge to unstable wavefunction

Status: Open.

#110 In openmm/spice-dataset;

· tamaswells opened on Sep 5, 2024

Large DFT forces and strange geometries

Status: Open.

#105 In openmm/spice-dataset;

· jharrymoore opened on Jul 9, 2024

Large gradient errors in some clusters

Status: Open.

#103 In openmm/spice-dataset;

· njzjz opened on Apr 24, 2024

Server may have something wrong

Status: Open.

#95 In openmm/spice-dataset;

· SyntaxSmith opened on Feb 21, 2024

Additions for version 3

Status: Open.

#92 In openmm/spice-dataset;

· peastman opened on Feb 1, 2024

Explore various dataset generation strategies on simplified chemical space

Status: Open.

#89 In openmm/spice-dataset;

· jchodera opened on Dec 14, 2023

Metalloproteins

Status: Open.

#87 In openmm/spice-dataset;

· peastman opened on Oct 31, 2023

Pretraining dataset

Status: Open.

#64 In openmm/spice-dataset;

· peastman opened on Jun 11, 2023

Filename collisions on osx hfs+ filesystem

bugSomething isn't workingSomething isn't working

Status: Open.

#52 In openmm/spice-dataset;

· jchodera opened on Oct 26, 2022