@@ -151,6 +151,54 @@ def nequip_problems():
151151 ]
152152
153153
154+ # https://github.com/atomicarchitects/nequix/blob/main/configs/nequix-mp-1.yml
155+ def nequix_problems ():
156+ return [
157+ CTPP (
158+ "89x0e" ,
159+ "1x0e+1x1o+1x2e+1x3o" ,
160+ "89x0e+89x1o+89x2e+89x3o" ,
161+ "nequix-mp-1-first_layer" ,
162+ ),
163+ CTPP (
164+ "128x0e+64x1o+32x2e+32x3o" ,
165+ "1x0e+1x1o+1x2e+1x3o" ,
166+ "128x0e+128x1o+128x2e+128x3o+64x1o+64x0e+64x2e+64x1o+64x3o+64x2e+32x2e+32x1o+32x3o+32x0e+32x2e+32x1o+32x3o+32x3o+32x2e+32x1o+32x3o+32x0e+32x2e" ,
167+ "nequix-mp-1-main_layers" ,
168+ ),
169+ CTPP (
170+ "128x0e+64x1o+32x2e+32x3o" ,
171+ "1x0e+1x1o+1x2e+1x3o" ,
172+ "128x0e+64x0e+32x0e+32x0e" ,
173+ "nequix-mp-1-last_layer" ,
174+ ),
175+ ]
176+
177+
178+ # https://github.com/MDIL-SNU/SevenNet/tree/main/sevenn/pretrained_potentials/SevenNet_l3i5
179+ def seven_net_problems ():
180+ return [
181+ CTPP (
182+ "128x0e" ,
183+ "1x0e+1x1e+1x2e+1x3e" ,
184+ "128x0e+128x1e+128x2e+128x3e" ,
185+ "SevenNet_l3i5-first-layer" ,
186+ ),
187+ CTPP (
188+ "128x0e+64x1e+32x2e+32x3e" ,
189+ "1x0e+1x1e+1x2e+1x3e" ,
190+ "128x0e+64x0e+32x0e+32x0e+128x1e+64x1e+64x1e+64x1e+32x1e+32x1e+32x1e+32x1e+32x1e+128x2e+64x2e+64x2e+64x2e+32x2e+32x2e+32x2e+32x2e+32x2e+32x2e+32x2e+128x3e+64x3e+64x3e+32x3e+32x3e+32x3e+32x3e+32x3e+32x3e+32x3e" ,
191+ "SevenNet_l3i5-main-layers" ,
192+ ),
193+ CTPP (
194+ "128x0e+64x1e+32x2e+32x3e" ,
195+ "1x0e+1x1e+1x2e+1x3e" ,
196+ "128x0e+64x0e+32x0e+32x0e" ,
197+ "SevenNet_l3i5-last-layer" ,
198+ ),
199+ ]
200+
201+
154202def e3tools_problems ():
155203 return [
156204 FCTPP (in1 , in2 , out , label = label , shared_weights = sw , internal_weights = iw )
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