Predicting non-adiabatic couplings (NACs) vectors with NequIP.
Create environment and install torch, e.g.
micromamba create -n nequip-nac python=3.10
micromamba activate nequip-nac
Clone nequip-nac and install
git clone https://github.com/mir-group/nequip-nac
cd nequip-nac
pip install -e .
To monitor training with wandb, install
pip install wandb
Test in the directory of nequip-nac/configs:
nequip-train -cn tutorial
A folder named test-nac1 will be created and a wandb project named NequIP-NAC will be created.
We recommend using extxyz format to store the data which includes atomic positions, species, energies from two states, forces from two states, and NACs.
You can checkout the trial_data folder to see an example of the data format. The extxyz files can be generated using ase.