crcollins / molmlLinks
A library to interface molecules and machine learning.
☆62Updated 6 years ago
Alternatives and similar repositories for molml
Users that are interested in molml are comparing it to the libraries listed below
Sorting:
- Suite of programs to perform non-linear dimensionality reduction -- sketch-map in particular☆46Updated 11 months ago
- tmQM dataset files☆54Updated 6 months ago
- MolMod is a collection of molecular modelling tools for python.☆60Updated last year
- A collection of tools and databases for atomistic machine learning☆48Updated 4 years ago
- A python module for manipulating cartesian and internal coordinates.☆85Updated 2 months ago
- COMP6 Benchmark dataset for ML potentials☆40Updated 7 years ago
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆53Updated last week
- This library tackles the construction and efficient execution of computational chemistry workflows☆49Updated last year
- Python Library for Automating Molecular Simulations☆85Updated this week
- A collection of tools designed for the automatic construction, and subsequent analysis, of chemical compounds.☆20Updated 3 months ago
- A python utility to convert between XYZ and Z-matrix geometries.☆42Updated 3 years ago
- A comprehensive tool for analyzing liquid solvation structure.☆54Updated last month
- code for single-ended and double-ended molecular GSM☆63Updated last month
- A wrapper to run xtb inside Gaussian.☆23Updated 5 years ago
- ☆61Updated 2 months ago
- The architector python package - for 3D metal complex design. C22085☆67Updated 3 weeks ago
- Quantum Mechanical Bespoke Force Field Derivation Toolkit☆101Updated last year
- An open source Python framework for transition interface and path sampling calculations.☆112Updated 3 months ago
- MDAnalysis wrapper around Packmol☆33Updated 2 years ago
- ☆86Updated last year
- A Python code to quickly derive ab initio parameterized force fields.☆44Updated last year
- AutoTST: A framework to perform automated transition state theory calculations☆42Updated last year
- PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.☆43Updated last year
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆54Updated 2 weeks ago
- Molecular structure optimizer☆125Updated 2 years ago
- Dihedral scanner with wavefront propagation☆34Updated 4 months ago
- A set of tutorials to introduce new users to the MoSDeF (Molecular Simulation Design Framework) toolkit☆26Updated last year
- Physical validation of molecular simulations☆56Updated 2 months ago
- ☆51Updated last year
- Automated reaction discovery and dataset generation with the growing string method☆20Updated 5 years ago