DEShawResearch / sns-mp2View external linksLinks
☆29Dec 1, 2020Updated 5 years ago
Alternatives and similar repositories for sns-mp2
Users that are interested in sns-mp2 are comparing it to the libraries listed below
Sorting:
- Dihedral scanner with wavefront propagation☆35May 3, 2025Updated 9 months ago
- A client interface to the QCArchive Project (read-only image of QCFractal)☆34Sep 13, 2023Updated 2 years ago
- TorchMD-NET. This is a simple code to train Schnet using pytorch-lighthing.☆11Nov 10, 2021Updated 4 years ago
- AP-Net: An atomic-pairwise neural network for smooth and transferable interaction potentials☆15Jun 30, 2020Updated 5 years ago
- Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.☆30May 12, 2022Updated 3 years ago
- Public domain forcefields for viparr☆18Jun 16, 2022Updated 3 years ago
- Data generation and submission scripts for the QCArchive ecosystem.☆36Feb 6, 2026Updated last week
- Adaptive string method implementation in AmberTools23 and Amber22☆14Jan 7, 2025Updated last year
- Force Fields☆68Jan 27, 2025Updated last year
- Repository for Chemical Perception Sampling Tools☆21Aug 13, 2024Updated last year
- Bayesian tools for fitting molecular mechanics torsion parameters to quantum chemical data.☆21Sep 20, 2021Updated 4 years ago
- A conda-smithy repository for lammps.☆10Sep 12, 2025Updated 5 months ago
- Exploratory work on free energy calculations with GROMACS using "separated topologies" approach (Rocklin et al., 2013).☆28Dec 4, 2024Updated last year
- Molecular Property Prediction using GP with a SOAP kernel☆21Nov 16, 2020Updated 5 years ago
- Benchmark and reference set for conformational energies in peptides☆12Oct 10, 2018Updated 7 years ago
- OpenMM testbed for constant-pH methodologies.☆24Sep 20, 2021Updated 4 years ago
- A SQLModel-based repository dedicated to helping users access the PostgreSQL-based qm9star database more easily in a Python environment.☆13Jun 27, 2025Updated 7 months ago
- Fast computation of a gaussian and its derivative on a grid.☆31Sep 26, 2025Updated 4 months ago
- Coarse-grained molecular dynamics for protein physics☆42Sep 15, 2017Updated 8 years ago
- Graph Inference on MoLEcular Topology☆26Mar 25, 2023Updated 2 years ago
- Model Evaluation Toolkit☆27Apr 17, 2019Updated 6 years ago
- ☆11Aug 11, 2016Updated 9 years ago
- Code repository for "Finding symmetry breaking order parameters with Euclidean Neural Networks"☆16Jan 12, 2021Updated 5 years ago
- ML-based molecular representation models using PyTorch☆16Aug 11, 2025Updated 6 months ago
- Computational Statistical Mechanics Tutorials☆15Nov 29, 2012Updated 13 years ago
- Bib'23: Improved the Heterodimer Protein Complex Prediction with Protein Language Models☆15Dec 21, 2023Updated 2 years ago
- Endstate corrections from MM to QML potential☆14Feb 28, 2024Updated last year
- An example of how to write a plugin for OpenMM☆31Jan 25, 2024Updated 2 years ago
- Unified Free Energy Dynamics (UFED) simulations with OpenMM☆35Aug 20, 2025Updated 5 months ago
- High-performance operations for neural network potentials☆102Feb 4, 2026Updated last week
- MOPAC wrapper providing the PM6-ML correction☆21Jul 4, 2025Updated 7 months ago
- Systematic force field optimization.☆157Dec 2, 2024Updated last year
- Python interface to the KIM API. See https://openkim.org/kim-api for more information about the KIM API.☆16Jan 6, 2026Updated last month
- Program for robust fitting of bonded Molecular Mechanics parameters☆15Jun 30, 2015Updated 10 years ago
- ☆18Feb 17, 2025Updated 11 months ago
- Implementation of Differentiable Molecular Simulations with torchMD.☆16Oct 9, 2023Updated 2 years ago
- STORMM: Structure and TOpology Replica Molecular Mechanics☆83Sep 11, 2025Updated 5 months ago
- A light-weight PyTorch extension for equivariant deep learning☆18Feb 20, 2025Updated 11 months ago
- OpenFF NAGL☆19Updated this week