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ani-2x_results

Code to recreate the results in the ANI-2x publication

ani-tools

ani_dipoles

Some code for training neural networks force fields to molecular dipole moments using the ANAKIN-ME methodology.

ase_ani

ANI-1 neural net potential with python interface (ASE)

conformer-scoring

Data and scripts relevant to an evaluation of force field methods for conformer scoring

molssi_devops_uf

simulation-practice

Some code to help understand some basic principles used in molecular simulations. Originally written for a class assignment and put here for safe keeping and to eventually turn into something more useful.

table_top_stuff

Some tools for DnD.

thermo_geom_tools

A few codes that contain some functions to help generate and analyze thermodynamic data and molecular dihedral scans. Meant to be used with ANI force fields but should be easy to adapt to others.

torchani

Accurate Neural Network Potential on PyTorch