lanl / minervachem
a python library for cheminformatics and machine learning
☆12Updated last month
Alternatives and similar repositories for minervachem:
Users that are interested in minervachem are comparing it to the libraries listed below
- The architector python package - for 3D metal complex design. C22085☆42Updated this week
- A collection of molecular optimisers and property calculators for use with stk.☆23Updated 2 months ago
- fast functionalisation of molecules☆36Updated 3 years ago
- A julia package for the manipulation of crystal net representations and topology☆41Updated this week
- Make better chemistry documentation!☆14Updated 3 months ago
- Code for performing adversarial attacks on atomistic systems using NN potentials☆36Updated 2 years ago
- WhereWulff: A semi-autonomous workflow for systematic catalyst surface reactivity under reaction conditions☆31Updated 10 months ago
- ☆14Updated this week
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆47Updated last week
- A cross-platform application for visualization of molecular databases.☆33Updated last year
- A brain for self-driving laboratories☆32Updated last month
- Python code for Hückel and Pariser-Parr-Pople molecular orbital theory☆15Updated last year
- Self-describing sparse tensor data format for atomistic machine learning and beyond☆59Updated this week
- Moment Invariants Local Atomic Descriptor☆31Updated 6 months ago
- Design space subset estimation using Bayesian algorithm execution with sklearn GP models☆22Updated 4 months ago
- ☆36Updated 2 weeks ago
- An ecosystem for digital reticular chemistry☆45Updated 5 months ago
- AutoTST: A framework to perform automated transition state theory calculations☆36Updated 6 months ago
- Python package to interact with high-dimensional representations of the chemical elements☆40Updated last week
- Computational Chemistry☆19Updated 5 years ago
- Automated reaction discovery and dataset generation with the growing string method☆18Updated 5 years ago
- A software for automating materials science computations☆30Updated last month
- Python-based library for working with computational chemistry files☆17Updated 6 months ago
- Two algorithms to fragment molecules into specified molecular subunits (e.g. functional groups)☆34Updated 3 years ago
- ARC - Automatic Rate Calculator☆44Updated this week
- Computational Chemistry Input Generator☆43Updated 3 months ago
- Training and evaluating machine learning models for atomistic systems.☆25Updated this week
- ☆53Updated last year
- An overview of literature that discusses the use of machine learning for atomistic simulations☆44Updated last year