henriasv / molecular-builderLinks
Builder for molecular systems
☆17Updated 6 months ago
Alternatives and similar repositories for molecular-builder
Users that are interested in molecular-builder are comparing it to the libraries listed below
Sorting:
- Bottom-up Open-source Coarse-graining Software☆20Updated last year
- Automatic generation of LAMMPS data file for atomistic and coarse-grained simulations of molecular and polymeric materials with various t…☆16Updated 3 months ago
- Python interface for Enhanced Monte Carlo (EMC)☆21Updated last month
- Supplementary scripts for Z1+ users☆15Updated last month
- A set of tutorials to introduce new users to mBuild☆11Updated 4 years ago
- ☆16Updated 3 years ago
- Python-based tool to calculate instantaneous interfaces and concentration/orientation profiles from molecular simulation trajectories in …☆12Updated 5 years ago
- Benchmark CPUs and GPUs by running molecular dynamics simulations in LAMMPS☆15Updated 2 years ago
- ☆12Updated 6 months ago
- Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022☆53Updated 3 years ago
- Perform polymerization and crosslinking in MARTINI coarse-grained forcefield using GROMACS MD package☆24Updated 7 months ago
- Official repository for the paper "Uncertainty-biased molecular dynamics for learning uniformly accurate interatomic potentials".☆21Updated 11 months ago
- Machine learning interatomic potential for condensed-phase reactive chemistry☆21Updated last year
- Gaussian Approximation Potential Training☆17Updated 3 years ago
- calculate chemical bond strength in solids, surfaces and molecules☆23Updated last month
- This repository contains wrapper scripts compatible with the otool_external interface in ORCA.☆29Updated 2 weeks ago
- Contains the MD model used in the article Dewapriya and Miller, J. Appl. Mech. 88(10): 101005 (2021).☆11Updated 4 years ago
- Genetic Algorithm (GA) program for optimizing the parameters of a polarizable force field based on the AMOEBA functional form☆12Updated 7 years ago
- Learning neural network potentials from experimental data via Differentiable Trajectory Reweighting☆34Updated last year
- Training Neural Network potentials through customizable routines in JAX.☆51Updated 2 months ago
- python workflow toolkit☆43Updated last month
- Cross-platform Optimizer for ML Interatomic Potentials☆19Updated last month
- An interactive structure viewer alongside its simulated diffraction pattern☆19Updated 2 weeks ago
- Python script for calculating vibrational density of states (DOS) from LAMMPS dump file☆18Updated last year
- Input script for Monte Carlo (GCMC) simulations☆19Updated last year
- ☆17Updated 4 years ago
- ☆11Updated last year
- A Python library for constructing polymer topologies and coordinates☆16Updated 2 weeks ago
- Basis set optimization library for quantum chemistry☆35Updated 3 months ago
- Atoms-in-molecules density partitioning schemes based on stockholder recipe☆22Updated this week