TIPs Framework for MTP (Tutorial)

A tutorial on my implementation of MTP to test transferability. The arbitrary design choices are examined in greater detail than my thesis would allow.

module purge
module load gcc/8 openblas/0.3 openmpi/3.1
export PSM2_CUDA=0
./configure --prefix=~/codes/mlip-dev --blas=openblas
make -j 8 mlp

Getting Started

The Moment Tensor Potentials like any good Interatomic Potential framework allow for a lot of design choices for specific applications. I will outline the mostly arbitrary choices I made and discuss the reasoning behind each one.

To get started you need an MTP executable. You must request access https://gitlab.com/ashapeev/mlip-v2/ then for my setup (Marylou Supercomputing Cluster, Red Hat Enterprise Linux 7.6.)

The gitlab repository has more general installation instructions.