Pinned Repositories
ab-initio-scripts
intermediate_python
Collection of notebooks for intermediate python course
mace
MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.
mace-md
MACE-OFF23-SC
mace-openmm
Interop package for running openmm simulations with MACE potentials
openmm-ml
High level API for using machine learning models in OpenMM simulations
openmmtools
A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.
sockeye-worklog
jharrymoore's Repositories
jharrymoore/mace-md
jharrymoore/mace-openmm
Interop package for running openmm simulations with MACE potentials
jharrymoore/openmm-ml
High level API for using machine learning models in OpenMM simulations
jharrymoore/MACE-OFF23-SC
jharrymoore/openmmtools
A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.
jharrymoore/ab-initio-scripts
jharrymoore/energy-forecast
jharrymoore/ewald_rust
Python library for fast evaluation of periodic electrostatics using Ewald
jharrymoore/FaceDetect
jharrymoore/jharrymoore.github.io
jharrymoore/mace
MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.
jharrymoore/sockeye-worklog
jharrymoore/ase
jharrymoore/cuda_mace
CUDA implementations of MACE models
jharrymoore/hpc-utils
jharrymoore/mace-bio-simulations
jharrymoore/mace-lammps-demos
jharrymoore/mace-md-examples
jharrymoore/mdgrad
Pytorch differentiable molecular dynamics
jharrymoore/ml_fep
jharrymoore/NNPOps
High-performance operations for neural network potentials
jharrymoore/openmm-bindings
jharrymoore/openmm-torch
OpenMM plugin to define forces with neural networks
jharrymoore/repex_analysis
analysis scripts for repex simulations
jharrymoore/rust-md_old
jharrymoore/rust_numericals
jharrymoore/rust_scf
Toy implementation of SCF algorithm
jharrymoore/swatch
jharrymoore/tinker-hp
Tinker-HP: High-Performance Massively Parallel Evolution of Tinker on CPUs & GPUs
jharrymoore/torch_nl