Issues

• Enhanced sampling without flash; PBC .xyz output

  general-molecular-simulations/so3lr#55 · Filter by author alejandromontesa opened on Nov 6, 2026
  2

• flash on several GPUs: memory, all-gathers and repeated work

  enhancement
  general-molecular-simulations/so3lr#43 · Filter by author kabylda opened on Nov 4, 2026

• tune-ewald: error estimates don't match jax-pme's grids, and other follow-ups

  general-molecular-simulations/so3lr#42 · Filter by author kabylda opened on Nov 4, 2026

• Bugs from a code review: training checkpoints and loaders, PySAGES, pre-MD relaxation, ASE kwargs

  bug
  general-molecular-simulations/so3lr#41 · Filter by author kabylda opened on Nov 4, 2026

• So3lrCalculator in float64 on GPU returns wrong, nondeterministic energies for systems above ~1k atoms (since 2dde349)

  general-molecular-simulations/so3lr#39 · Filter by author kabylda opened on Nov 4, 2026

• Feasibility of implicit-solvent MD: access to per-atom charges / electrostatic energy decomposition

  general-molecular-simulations/so3lr#36 · Filter by author couxxuoc opened on Aug 21, 2026
  3

• Using Filters in ASE

  general-molecular-simulations/so3lr#30 · Filter by author TelosAero opened on Dec 16, 2025
  3

• After installing ASE, when I tried to perform an NPT simulation using SO3LR, I encountered the following error message.

  general-molecular-simulations/so3lr#29 · Filter by author fanhuj opened on Dec 1, 2025

• Can SO3LR apply constraints to atoms?

  general-molecular-simulations/so3lr#26 · Filter by author fanhuj opened on Oct 10, 2025
  1

• When I run a periodic simulation of water, the output file always shows “Neighbor list overflowed, reallocating”.Both NVT and NPT simulations show this message.

  general-molecular-simulations/so3lr#25 · Filter by author fanhuj opened on Sep 24, 2025
  1

• Regression in main branch: So3lrCalculator fails for periodic systems

  general-molecular-simulations/so3lr#23 · Filter by author isandom opened on Jul 10, 2025
  2

• Error during evaluating model using command evaluate_so3krates_sparse_on

  general-molecular-simulations/so3lr#10 · Filter by author AntonCh-G opened on Dec 26, 2024
  2

• Impossible to make prediction on dataset with different size molecules using the ASE calculator

  general-molecular-simulations/so3lr#9 · Filter by author AntonCh-G opened on Dec 26, 2024
  1

• i-pi calculator

  general-molecular-simulations/so3lr#5 · Filter by author sirmarcel opened on Oct 30, 2024

• Functionality to allow for finetuning

  general-molecular-simulations/so3lr#3 · Filter by author asoyemi1 opened on Oct 12, 2024
  6

• ValueError: vmap got inconsistent sizes for array axes to be mapped

  general-molecular-simulations/so3lr#2 · Filter by author lamthuy opened on Oct 10, 2024
  3

• PyPI Package

  general-molecular-simulations/so3lr#1 · Filter by author jevandezande opened on Oct 9, 2024
  3