crcollins / molmlLinks
A library to interface molecules and machine learning.
☆62Updated 5 years ago
Alternatives and similar repositories for molml
Users that are interested in molml are comparing it to the libraries listed below
Sorting:
- COMP6 Benchmark dataset for ML potentials☆39Updated 6 years ago
- A collection of tools and databases for atomistic machine learning☆48Updated 3 years ago
- tmQM dataset files☆53Updated 2 months ago
- Suite of programs to perform non-linear dimensionality reduction -- sketch-map in particular☆46Updated 8 months ago
- A Python code to quickly derive ab initio parameterized force fields.☆41Updated last year
- A python utility to convert between XYZ and Z-matrix geometries.☆41Updated 2 years ago
- MDAnalysis wrapper around Packmol☆31Updated 2 years ago
- Molecular structure optimizer☆118Updated 2 years ago
- ☆48Updated 9 months ago
- ☆58Updated last month
- Dihedral scanner with wavefront propagation☆34Updated last month
- Quantum Mechanical Bespoke Force Field Derivation Toolkit☆98Updated 11 months ago
- ☆34Updated last month
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆51Updated this week
- code for single-ended and double-ended molecular GSM☆58Updated 2 weeks ago
- A python module for manipulating cartesian and internal coordinates.☆79Updated last month
- Mirror of https://github.com/lukasturcani/stk - please file issues / fork / star that repo.☆21Updated 2 years ago
- The ANI-1ccx and ANI-1x data sets, coupled-cluster and density functional theory properties for organic molecules.☆63Updated 3 years ago
- ☆84Updated 9 months ago
- A wrapper to run xtb inside Gaussian.☆22Updated 4 years ago
- A comprehensive tool for analyzing liquid solvation structure.☆52Updated 10 months ago
- PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.☆35Updated 11 months ago
- An open source Python framework for transition interface and path sampling calculations.☆110Updated 3 weeks ago
- Molden2AIM is a utility program which can be used to create AIM-WFN, AIM-WFX, and NBO-47 files from a Molden file.☆53Updated last year
- OpenMM plugin to define forces with neural networks☆32Updated 5 years ago
- This library tackles the construction and efficient execution of computational chemistry workflows☆47Updated last year
- utilities for calculating bond dissociation energies☆35Updated 2 years ago
- Thermal and photochemical reaction path optimization and discovery☆64Updated last year
- ☆66Updated 5 months ago
- Experimental and calculated small molecule hydration free energies☆116Updated 2 years ago