deepmodeling DMFF issues

deepmodeling / DMFF

DMFF (Differentiable Molecular Force Field) is a Jax-based python package that provides a full differentiable implementation of molecular force field models.

GNU Lesser General Public License v3.0

143 stars 41 forks source link

issues

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add methods for QEq

#184 ChiahsinChu opened 1 month ago
0
[BUG] LJ switch function

#183 marvcks opened 1 month ago
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replace the parameters file to fitting 0.4.X version JAX

#182 Jeremydream closed 2 months ago
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Add difftraj in github ut.yaml

#181 KuangYu closed 2 months ago
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feat(build): Add Git archives version files

#180 njzjz-bot opened 2 months ago
0
Update README.md

#179 ice-hanbin closed 2 months ago
0
[Enhancement] Improved EANN Model with Hard Cutoff for Efficient Inte…

#178 Jeremydream closed 2 months ago
0
update eann.py

#177 Jeremydream closed 2 months ago
0
Update 4.2ADMPPmeForce.md

#176 Jeremydream closed 2 months ago
0
update the charge

#175 Cynthia-0807 closed 2 months ago
2
CI: Setup Dependabot for GitHub Actions

#174 njzjz-bot opened 3 months ago
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[Feature Request] Refactor the cpp interface of the saved DMFF jax model with MD engine

#173 dingye18 opened 3 months ago
0
Op type not registered 'XlaSharding' in binary running

#172 Cynthia-0807 closed 3 months ago
1
docs: add easy installation

#171 njzjz opened 3 months ago
0
Update eann.py

#170 Jeremydream closed 2 months ago
0
Implementation of the Octupole Support for ADMP

#169 dingye18 closed 2 months ago
3
Update classical.py and xmlio.py

#168 Ethan-Norch opened 4 months ago
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Add sGNN support for small molecules (ABn, like PF6)

#167 KuangYu closed 4 months ago
0
Update classical.py

#166 Ethan-Norch closed 4 months ago
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Support to do gradient calculation on a loss function from trajectory

#165 ice-hanbin closed 2 months ago
0
Installation problem

#164 yjianzhu opened 5 months ago
0
Implemet CustomGBForce, CustomTorsionForce, Custom1_5BondForce generators in DMFF

#163 Ethan-Norch closed 5 months ago
0
Test commit

#162 KuangYu closed 5 months ago
0
Implemet CustomGBForce, CustomTorsionForce, Custom1_5BondForce generators in DMFF

#161 Ethan-Norch closed 5 months ago
0
Implemet CustomGBForce, CustomTorsionForce, Custom1_5BondForce generators in DMFF

#160 Ethan-Norch closed 5 months ago
0
Fix the bug in graph.py and implement CustomGBForce, CustomTorsionForce, Custom1_5BondForce generators.

#159 Ethan-Norch closed 5 months ago
0
Fix bug in graph.py and implement CustomGBForce, Custom1_5BondForce, CustomTorsionForce generator in DMFF

#158 Ethan-Norch closed 5 months ago
0
Debug and implementation new features

#157 Ethan-Norch closed 5 months ago
0
Update README.md

#156 VINFeng closed 5 months ago
1
fix bug in example

#155 ChiahsinChu closed 5 months ago
0
Add aux support in ml.py for MLP. Fix jit error when saving ml potential with save_dmff2tf.py

#154 dingye18 closed 5 months ago
0
Add docker image for building the OpenMM Plugin for DMFF

#153 caic99 closed 5 months ago
0
[Feature Request] Support for machine learning force field in OpenMM DMFF plugin

#152 tucy22 opened 7 months ago
1
Update the doc link in OpenMMPlugin doc

#151 dingye18 closed 7 months ago
0
Update 4.3ADMPQeqForce.md

#150 gust-07 closed 7 months ago
0
Update 4.3ADMPQeqForce.md

#149 gust-07 closed 7 months ago
0
update docs/user_guide/4.3ADMPQeqForce.md

#148 gust-07 closed 7 months ago
0
Update README.md

#147 VINFeng closed 7 months ago
0
Update the doc for openmm dmff plugin usage.

#146 dingye18 closed 7 months ago
0
add 2 notebooks in user guide

#145 VINFeng closed 7 months ago
0
Modify MBAR and Optimization docs

#144 KuangYu closed 7 months ago
0
update 4.3ADMPQeqForce.md

#143 gust-07 closed 7 months ago
1
Update 3.usage.md

#142 VINFeng closed 7 months ago
0
Delete docs/dev_guide/arch.md

#141 VINFeng closed 7 months ago
0
docs/examples fix

#140 VINFeng closed 7 months ago
0
review qeq docs and update the math display error

#139 taipinghu closed 7 months ago
0
Update 4.2ADMPPmeForce.md

#138 zhengcheng233 closed 8 months ago
0
Update 4.4MLForce.md

#137 zhengcheng233 closed 8 months ago
0
Update 4.2ADMPPmeForce.md

#136 Jeremydream closed 8 months ago
0
Update omm plugin and save_dmff2tf.py for aux (U_ind especially) compatible.

#135 dingye18 closed 7 months ago
0