delton137 / Machine-Learning-Energetic-Molecules-Notebooks
Python Jupyter Notebooks to reproduce the results in our paper, "Applying machine learning techniques to predict the properties of energetic materials"
☆20Updated 3 years ago
Alternatives and similar repositories for Machine-Learning-Energetic-Molecules-Notebooks:
Users that are interested in Machine-Learning-Energetic-Molecules-Notebooks are comparing it to the libraries listed below
- Molecular machine learning toolkit☆25Updated 3 years ago
- Calculate Sterimol Parameters from Sructure Input/Output Files☆21Updated 4 years ago
- Supporting material for the paper "Data driven collective variables for enhanced sampling"☆16Updated 8 months ago
- DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure …☆50Updated 3 months ago
- ☆61Updated 2 months ago
- Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents☆28Updated 2 years ago
- Example scripts using the CSD Python API☆64Updated last month
- Predicting reaction performance using machine learning☆56Updated 4 years ago
- A simple program to solve the Eyring Equation and first/second order kinetics.☆20Updated last year
- GNNs for predicting solubility of molecules in organic solvents using PyTorch and DGL☆11Updated 2 years ago
- mordred web interface☆13Updated 2 years ago
- ☆15Updated 3 years ago
- Tutorials of few enhanced sampling methods along with bash script to run the method in a single shot..☆43Updated 4 years ago
- PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.☆32Updated 7 months ago
- ☆29Updated 3 years ago
- Materials for the 2021 PRACE Workshop @ SurfSARA☆31Updated 3 years ago
- A python implementation of the string method with swarms of trajectories using GROMACS☆18Updated 2 years ago
- Martini 3 small-molecule database☆56Updated 5 months ago
- Simple thin client to interface python scripts with SambVca catalytic pocket fortran calculator.☆21Updated 9 months ago
- Automatic MARTINI parametrization of small organic molecules☆64Updated 2 months ago
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆25Updated last year
- ☆28Updated 6 months ago
- CAlculation of NMR Chemical Shifts using Deep LEarning☆58Updated last year
- ☆48Updated last year
- MLP training for molecular systems☆42Updated this week
- A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.☆64Updated last year
- Molecular graph deep sets learning for mixture property modeling.☆22Updated 3 weeks ago
- Strategies for the Construction of Neural-Network Based Machine-Learning Potentials (MLPs)☆28Updated 3 years ago
- Sample inputs and tutorial for GROMACS-2022/CP2K QMMM interface☆33Updated 3 years ago