|
C++ |
3 |
Constant Chemical Potential Molecular Dynamics Simulations |
Jan 27, 2023 |
|
None |
3 |
Webpage for RANN interatomic potential |
Feb 05, 2022 |
|
Python |
30 |
Interatomic potential development library |
Apr 24, 2023 |
|
C++ |
3 |
Interatomic potential optimization package. |
Aug 04, 2022 |
|
Python |
7 |
Machine Learned Interatomic Potential Tools |
Mar 15, 2023 |
|
C++ |
906 |
A deep learning package for many-body potential energy representation and molecular dynamics |
Aug 09, 2022 |
|
C++ |
2 |
A deep learning package for many-body potential energy representation and molecular dynamics |
Mar 15, 2023 |
|
C++ |
3 |
A deep learning package for many-body potential energy representation and molecular dynamics |
Nov 17, 2022 |
|
C++ |
2 |
A deep learning package for many-body potential energy representation and molecular dynamics |
Mar 10, 2022 |
|
C++ |
10 |
A Vectorized Implementation of the Tersoff Potential for the LAMMPS Molecular Dynamics Software |
Jul 04, 2022 |
|
None |
3 |
A deep learning package for many-body potential energy representation and molecular dynamics |
Mar 11, 2024 |
|
Python |
52 |
Calculation of interatomic interactions in molecular structures |
Aug 23, 2022 |
|
Jupyter Notebook |
14 |
NIST Interatomic Potential Repository property calculation tools |
May 09, 2022 |
|
Python |
20 |
Interatomic potential creating using DFT training data. |
Jul 19, 2022 |
|
Jupyter Notebook |
4 |
Tools for constructing and manipulating datasets for fitting interatomic potentials |
Jun 11, 2022 |
|
C++ |
2 |
A data replication method for parallelising a Lennard-Jones potential based molecular dynamics model. |
Apr 07, 2021 |
|
Python |
2 |
Molecular dynamics simulator. |
Mar 28, 2020 |
|
C++ |
2 |
Molecular dynamics project |
Jun 28, 2018 |
|
Python |
7 |
Machine learning for molecular dynamics |
Jul 28, 2022 |
|
Tcl |
29 |
Jupyter Notebooks for Molecular Dynamics |
Jun 30, 2022 |
|
Python |
6 |
Neural network class for molecular dynamics to predict potential energy, forces and non-adiabatic couplings. |
Jun 15, 2022 |
|
Jupyter Notebook |
7 |
Psi-k Machine-learning interatomic potential workshop 2021 |
Apr 08, 2023 |
|
C++ |
2 |
Basic molecular dynamics implementation |
Jan 14, 2022 |
|
Python |
3 |
Molecular dynamics in Python |
Jul 12, 2022 |
|
C |
115 |
Molecular dynamics simulation software |
May 17, 2022 |
|
Python |
150 |
Pytorch differentiable molecular dynamics |
May 12, 2023 |
|
Fortran |
3 |
Relativistic molecular dynamics simulation |
Dec 15, 2022 |
|
None |
2 |
Molecular dynamics simulation software |
Jan 27, 2021 |
|
Python |
7 |
molecular dynamics, with Fireworks! |
May 14, 2022 |
|
Haskell |
3 |
Molecular Dynamics in Haskell |
Mar 28, 2023 |
|
Python |
9 |
model builder for molecular dynamics simulations |
Apr 20, 2023 |
|
Python |
4 |
A PyTorch Example of Potential Fitting |
Sep 06, 2021 |
|
Jupyter Notebook |
789 |
Differentiable, Hardware Accelerated, Molecular Dynamics |
Aug 07, 2022 |
|
Python |
5 |
Learning Molecular Dynamics with LAMMPS |
Mar 11, 2023 |
|
Python |
2 |
dissipation corrected targeted molecular dynamics |
May 23, 2022 |
|
C++ |
5 |
Molecular Dynamics Trajectory Analysis Tools |
Jun 21, 2022 |
|
Cuda |
211 |
Graphics Processing Units Molecular Dynamics |
May 12, 2023 |
|
C |
26 |
Classical molecular dynamics proxy application. |
Oct 06, 2022 |
|
Jupyter Notebook |
155 |
Deep learning meets molecular dynamics. |
May 16, 2023 |
|
C |
2 |
Classical molecular dynamics proxy application. |
Nov 15, 2023 |
|
None |
2 |
Repository for Molecular Dynamics course 2021-2022 |
Feb 24, 2022 |
|
Python |
4 |
The Energy Expression Exchange for Molecular Dynamics. |
Mar 27, 2022 |
|
Fortran |
116 |
Packmol - Initial configurations for molecular dynamics simulations |
Nov 26, 2022 |
|
Python |
25 |
Neural relational inference for molecular dynamics simulations |
May 04, 2023 |
|
TeX |
22 |
Enhanced sampling methods for molecular dynamics simulations |
May 24, 2023 |
|
Jupyter Notebook |
62 |
Unsupervised learning of atomic scale dynamics from molecular dynamics. |
Sep 21, 2022 |
|
HTML |
3 |
Model fitting and inference for infectious disease dynamics |
Feb 16, 2023 |
|
C++ |
24 |
Molecular dynamics and Monte Carlo simulation package for polymeric and molecular liquids |
Nov 27, 2022 |
|
Fortran |
65 |
ab-initio nonadiabatic molecular dynamics program |
Mar 05, 2023 |
|
Assembly |
3 |
A simple modular molecular dynamics benchmark |
Jan 25, 2023 |