crcollins / molml
A library to interface molecules and machine learning.
☆65Updated 5 years ago
Related projects ⓘ
Alternatives and complementary repositories for molml
- Mirror of https://github.com/lukasturcani/stk - please file issues / fork / star that repo.☆21Updated 2 years ago
- tmQM dataset files☆46Updated 3 months ago
- OpenMM plugin to define forces with neural networks☆31Updated 4 years ago
- The ANI-1ccx and ANI-1x data sets, coupled-cluster and density functional theory properties for organic molecules.☆60Updated 2 years ago
- A python module for manipulating cartesian and internal coordinates.☆73Updated 6 months ago
- COMP6 Benchmark dataset for ML potentials☆39Updated 6 years ago
- Quantum Mechanical Bespoke Force Field Derivation Toolkit☆95Updated 4 months ago
- A collection of tools and databases for atomistic machine learning☆46Updated 3 years ago
- A comprehensive tool for analyzing liquid solvation structure.☆46Updated 4 months ago
- ☆57Updated this week
- ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…☆61Updated this week
- Suite of programs to perform non-linear dimensionality reduction -- sketch-map in particular☆46Updated last month
- MDAnalysis wrapper around Packmol☆28Updated last year
- Molecular structure optimizer☆113Updated last year
- A python utility to convert between XYZ and Z-matrix geometries.☆41Updated 2 years ago
- This library tackles the construction and efficient execution of computational chemistry workflows☆45Updated 9 months ago
- MLP training for molecular systems☆40Updated 2 weeks ago
- ☆18Updated last month
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆48Updated 2 months ago
- Dihedral scanner with wavefront propagation☆31Updated 7 months ago
- A generalized deep learning approach for local structure identification in molecular simulations. See https://doi.org/10.1039/C9SC02097G …☆17Updated 4 years ago
- code for single-ended and double-ended molecular GSM☆53Updated last year
- ☆44Updated 2 months ago
- ☆55Updated 2 weeks ago
- ☆35Updated this week
- Implementation of various machine learning representations for molecules☆24Updated 2 years ago
- Experimental small molecule hydration free energy dataset☆30Updated 2 years ago
- Atoms In Molecules Neural Network Potential☆98Updated 5 years ago
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆43Updated last week
- MolMod is a collection of molecular modelling tools for python.☆57Updated 9 months ago