From 0bd8eaf337817c2929dcc8079f62f7231ed469a5 Mon Sep 17 00:00:00 2001 From: Sander Vandenhaute Date: Fri, 9 Aug 2024 04:00:22 -0400 Subject: [PATCH] fix broken links --- examples/README.md | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/examples/README.md b/examples/README.md index c10c1dc..e2b4a9d 100644 --- a/examples/README.md +++ b/examples/README.md @@ -16,6 +16,6 @@ - [DFT singlepoints](https://github.com/molmod/psiflow/tree/main/examples/water_cp2k_noise.py) | **water**: analysis of the numerical noise DFT energy and force evaluations using CP2K and the RPBE(D3) functional, for a collection of water molecules. -- [Path-integral molecular dynamics](https://github.com/molmod/psiflow/examples/water_path_integral_md.py) | **water**: demonstration of the impact of nuclear quantum effects on the variance in O-H distance in liquid water. Path-integral molecular dynamics simulations with increasing number of beads (1, 2, 4, 8, 16) approximate the proton delocalization, and lead to systematically larger variance in O-H distance. +- [Path-integral molecular dynamics](https://github.com/molmod/psiflow/tree/main/examples/water_path_integral_md.py) | **water**: demonstration of the impact of nuclear quantum effects on the variance in O-H distance in liquid water. Path-integral molecular dynamics simulations with increasing number of beads (1, 2, 4, 8, 16) approximate the proton delocalization, and lead to systematically larger variance in O-H distance. -- [ML potential training](https://github.com/molmod/psiflow/examples/water_train_validate.py) | **water**: simple training and validation script for MACE on a small dataset of water configurations. +- [ML potential training](https://github.com/molmod/psiflow/tree/main/examples/water_train_validate.py) | **water**: simple training and validation script for MACE on a small dataset of water configurations.