dftd4 / tad-dftd4Links
PyTorch Autodiff DFT-D4 Implementation.
☆23Updated 3 weeks ago
Alternatives and similar repositories for tad-dftd4
Users that are interested in tad-dftd4 are comparing it to the libraries listed below
Sorting:
- ☆27Updated last year
- Python code for Hückel and Pariser-Parr-Pople molecular orbital theory☆15Updated 2 years ago
- This repository contains wrapper scripts compatible with the otool_external interface in ORCA.☆38Updated 3 weeks ago
- Fast continuum solvation based on domain decomposition☆26Updated 3 months ago
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆72Updated last week
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆58Updated 3 weeks ago
- ☆18Updated last year
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆33Updated last year
- A Newtonian message passing network for deep learning of interatomic potentials and forces☆45Updated last week
- Quick Reaction Coordinate: normal mode displacement of transition structures☆39Updated 2 weeks ago
- Train, fine-tune, and manipulate machine learning models for atomistic systems☆54Updated last week
- Machine learning interatomic potential for condensed-phase reactive chemistry☆21Updated last year
- CENSO - Commandline ENergetic SOrting of Conformer Rotamer Ensembles☆33Updated last week
- Tools for machine learnt interatomic potentials☆43Updated last week
- Make better chemistry documentation!☆15Updated last year
- Basis set optimization library for quantum chemistry☆36Updated 7 months ago
- ☆62Updated 7 months ago
- Official repository for the paper "Uncertainty-biased molecular dynamics for learning uniformly accurate interatomic potentials".☆21Updated last year
- a unified interface for molecular harmonic vibrational frequency calculations☆33Updated 6 months ago
- Computational Chemistry Input Generator☆50Updated 4 months ago
- A Python implementation of the direct MaxFlux method for transition state search☆35Updated last week
- Training Neural Network potentials through customizable routines in JAX.☆61Updated 6 months ago
- AutoTST: A framework to perform automated transition state theory calculations☆44Updated last month
- fast functionalisation of molecules☆39Updated 4 years ago
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆28Updated 2 years ago
- ⚛ download and manipulate atomistic datasets☆48Updated 2 months ago
- A standalone library of the GFN-FF method. Extracted in large parts from the xtb program.☆16Updated last year
- Computing representations for atomistic machine learning☆76Updated last week
- How to get started with computational chemistry research. Directed to new people in our lab, may be useful in general.☆26Updated 7 years ago
- Adds Orb Model functionality to LAMMPS via Python wrapping☆15Updated 10 months ago