arcann-chem / arcann_training
An automated enhanced sampling generation of training sets for chemically reactive machine learning interatomic potentials
☆16Updated 6 months ago
Alternatives and similar repositories for arcann_training:
Users that are interested in arcann_training are comparing it to the libraries listed below
- MACE-OFF23 models☆31Updated 3 months ago
- Object-oriented refactoring of the YARP package☆12Updated this week
- Supporting material for the paper "Data driven collective variables for enhanced sampling"☆18Updated 11 months ago
- ☆15Updated 6 months ago
- Descriptors-free Collective Variables From Geometric Graph Neural Networks.☆10Updated 4 months ago
- ☆17Updated 3 weeks ago
- MLP training for molecular systems☆46Updated last week
- A lightweight script to make vector images of molecules☆12Updated 9 months ago
- This is a simple but efficient implementation of PaiNN-model for constructing machine learning interatomic potentials☆18Updated 2 years ago
- A flexible workflow for on-the-fly learning of interatomic potential models.☆27Updated last year
- ☆26Updated last year
- PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.☆35Updated 10 months ago
- A package of tools for automating the file preparation for the LAMMPS fix bond/react.☆18Updated 2 years ago
- ☆43Updated 2 years ago
- This is the repository corresponding to the TS-tools project.☆22Updated last month
- ☆20Updated 3 weeks ago
- A package for Covalent Organic Frameworks structure assembly based on specific building block, topology and functional groups based on th…☆53Updated this week
- Deep Learning Potential model with Symmetry Invariant and Equivariant Descriptor☆16Updated 3 months ago
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆26Updated last year
- Automated calculation of cavity in molecular cages☆19Updated last month
- An Integrated VMD Graphical User Interface for Molecular Packing☆20Updated 4 months ago
- Charge equilibration method for crystal structures☆12Updated 2 years ago
- A simple program to solve the Eyring Equation and first/second order kinetics.☆20Updated last year
- ☆25Updated last year
- Metadynamics code on the G-space.☆14Updated 3 years ago
- Molecular Crystal Simulation Library (mcse) is an open-source Python package for manipulating and analyzing molecular crystal structures☆15Updated 2 years ago
- Algorithms to analyze and predict molecular structures☆17Updated 8 months ago
- Chemical intuition for surface science in a package.☆26Updated 2 weeks ago
- Gromacs Topology Files for common Ionic Liquids☆20Updated 5 months ago
- ☆55Updated last month